REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3c0n_1_A DATA FIRST_RESID 2 DATA SEQUENCE EPVYPDQLRL FSLGQGVcGD KYRPVNREEA QSVKSNIVGM MGQWQISGLA DATA SEQUENCE NGWVIMGPGY NGEIKPGTAS NTWcYPTNPV TGEIPTLSAL DIPDGDEVDV DATA SEQUENCE QWRLVHDSAN FIKPTSYLAH YLGYAWVGGN HSQYVGEDMD VTRDGDGWVI DATA SEQUENCE RGNNDGGcDG YRcGDKTAIK VSNFAYNLDP DSFKHGDVTQ SDRQLVKTVV DATA SEQUENCE GWAVNDSDTP QSGYDVTLRG DTATNWSKTN TYGLSEKVTT KNKFKWPLVG DATA SEQUENCE ETELSIEIAA NQSWASQNGG STTTSLSQSV RPTVPARSKI PVKIELYKAD DATA SEQUENCE ISYPYEFKAD VSYDLTLSGF LRWGGNAWYT HPDNRPNWNH TFVIGPYKDK DATA SEQUENCE ASSIRYQWDK RYIPGEVKWW DWNWTIQQNG LSTMQNNLAR VLRPVRAGIT DATA SEQUENCE GDFSAESQFA GNIEIGAPVP LXXXXXXXXX XXXXXXXXGL RLEIPLDAQE DATA SEQUENCE LSGLGFNNVS LSVTPAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.461 176.600 -0.232 0.000 1.382 2 E CA 0.000 56.328 56.400 -0.120 0.000 0.976 2 E CB 0.000 29.653 29.700 -0.078 0.000 0.812 3 P HA 0.176 nan 4.420 nan 0.000 0.274 3 P C -0.540 176.391 177.300 -0.614 0.000 1.246 3 P CA -0.483 62.381 63.100 -0.392 0.000 0.795 3 P CB 0.860 32.374 31.700 -0.310 0.000 1.006 4 V N 2.152 121.773 119.914 -0.488 0.000 2.455 4 V HA 0.026 4.153 4.120 0.012 0.000 0.273 4 V C -0.406 175.486 176.094 -0.337 0.000 1.045 4 V CA -0.142 61.807 62.300 -0.584 0.000 0.976 4 V CB -0.738 30.734 31.823 -0.586 0.000 0.993 4 V HN 0.340 nan 8.190 nan 0.000 0.475 5 Y N 7.235 127.616 120.300 0.136 0.000 2.452 5 Y HA 0.291 4.848 4.550 0.012 0.000 0.348 5 Y C -1.310 174.704 175.900 0.191 0.000 0.985 5 Y CA -2.678 55.523 58.100 0.167 0.000 1.214 5 Y CB 0.517 39.097 38.460 0.201 0.000 1.136 5 Y HN 0.519 nan 8.280 nan 0.000 0.523 6 P HA -0.185 nan 4.420 nan 0.000 0.216 6 P C 0.847 178.236 177.300 0.149 0.000 1.150 6 P CA 1.637 64.805 63.100 0.114 0.000 0.843 6 P CB 0.436 32.155 31.700 0.033 0.000 0.787 7 D N -1.135 119.358 120.400 0.155 0.000 2.371 7 D HA -0.093 4.555 4.640 0.012 0.000 0.221 7 D C 1.500 177.889 176.300 0.147 0.000 0.986 7 D CA 0.838 54.908 54.000 0.117 0.000 0.899 7 D CB -0.161 40.678 40.800 0.064 0.000 0.902 7 D HN 0.390 nan 8.370 nan 0.000 0.530 8 Q N -0.205 119.730 119.800 0.226 0.000 2.282 8 Q HA 0.192 4.539 4.340 0.012 0.000 0.206 8 Q C 0.398 176.562 176.000 0.273 0.000 0.878 8 Q CA -0.163 55.743 55.803 0.172 0.000 0.944 8 Q CB 1.009 29.771 28.738 0.041 0.000 1.100 8 Q HN 0.228 nan 8.270 nan 0.000 0.509 9 L N 1.124 122.564 121.223 0.361 0.000 2.417 9 L HA 0.258 4.606 4.340 0.012 0.000 0.268 9 L C 0.223 177.318 176.870 0.375 0.000 1.158 9 L CA 0.200 55.311 54.840 0.451 0.000 0.819 9 L CB 0.587 42.851 42.059 0.341 0.000 1.112 9 L HN -0.025 nan 8.230 nan 0.000 0.458 10 R N 2.169 122.866 120.500 0.330 0.000 2.548 10 R HA 0.400 4.748 4.340 0.012 0.000 0.280 10 R C -1.571 174.505 176.300 -0.374 0.000 1.061 10 R CA -0.989 55.032 56.100 -0.131 0.000 0.915 10 R CB 2.215 32.174 30.300 -0.569 0.000 1.210 10 R HN 0.312 nan 8.270 nan 0.000 0.442 11 L N 4.002 124.790 121.223 -0.726 0.000 2.281 11 L HA 0.468 4.815 4.340 0.012 0.000 0.285 11 L C -1.360 175.008 176.870 -0.836 0.000 1.074 11 L CA 0.299 54.534 54.840 -1.007 0.000 0.817 11 L CB 0.336 41.601 42.059 -1.324 0.000 1.168 11 L HN 0.396 nan 8.230 nan 0.000 0.434 12 F N 2.241 121.989 119.950 -0.336 0.000 2.458 12 F HA 0.486 5.022 4.527 0.014 0.000 0.330 12 F C 0.634 176.318 175.800 -0.193 0.000 1.082 12 F CA -0.396 57.467 58.000 -0.228 0.000 0.995 12 F CB 2.001 40.897 39.000 -0.174 0.000 1.170 12 F HN 0.531 nan 8.300 nan 0.000 0.478 13 S N 2.369 118.099 115.700 0.049 0.000 2.078 13 S HA 0.477 4.955 4.470 0.012 0.000 0.168 13 S C -0.391 174.226 174.600 0.029 0.000 1.542 13 S CA -0.487 57.712 58.200 -0.001 0.000 1.223 13 S CB -0.529 62.646 63.200 -0.041 0.000 1.152 13 S HN 0.641 nan 8.310 nan 0.000 0.452 14 L N 1.104 122.352 121.223 0.040 0.000 3.069 14 L HA 0.619 4.967 4.340 0.012 0.000 0.271 14 L C 0.938 177.809 176.870 0.002 0.000 1.201 14 L CA -0.122 54.729 54.840 0.017 0.000 1.015 14 L CB 0.253 42.311 42.059 -0.001 0.000 1.371 14 L HN 0.809 nan 8.230 nan 0.000 0.574 15 G N 0.578 109.381 108.800 0.006 0.000 2.459 15 G HA2 -0.148 3.819 3.960 0.012 0.000 0.685 15 G HA3 -0.148 3.819 3.960 0.012 0.000 0.685 15 G C -1.025 173.881 174.900 0.010 0.000 1.303 15 G CA -0.867 44.235 45.100 0.004 0.000 0.907 15 G HN 0.056 nan 8.290 nan 0.000 0.632 16 Q N 0.203 120.010 119.800 0.011 0.000 2.274 16 Q HA 0.412 4.759 4.340 0.012 0.000 0.280 16 Q C 1.538 177.554 176.000 0.026 0.000 1.047 16 Q CA 1.552 57.367 55.803 0.020 0.000 0.907 16 Q CB -0.028 28.720 28.738 0.017 0.000 1.171 16 Q HN 2.577 nan 8.270 nan 0.000 0.381 17 G N 2.696 111.522 108.800 0.042 0.000 2.187 17 G HA2 -0.248 3.719 3.960 0.012 0.000 0.261 17 G HA3 -0.248 3.719 3.960 0.012 0.000 0.261 17 G C -0.199 174.721 174.900 0.032 0.000 1.000 17 G CA 0.278 45.409 45.100 0.051 0.000 0.718 17 G HN 0.534 nan 8.290 nan 0.000 0.519 18 V N 0.298 120.221 119.914 0.015 0.000 2.398 18 V HA 0.555 4.682 4.120 0.012 0.000 0.286 18 V C 0.819 176.874 176.094 -0.066 0.000 1.026 18 V CA -0.675 61.610 62.300 -0.026 0.000 0.868 18 V CB 1.345 33.149 31.823 -0.032 0.000 0.982 18 V HN 0.418 nan 8.190 nan 0.000 0.443 19 c N 3.169 121.678 118.600 -0.152 0.000 2.505 19 c HA 0.851 5.429 4.570 0.012 0.000 0.358 19 c C 1.179 174.833 174.090 -0.726 0.000 1.226 19 c CA -0.633 55.457 56.329 -0.399 0.000 1.900 19 c CB 1.456 43.879 42.510 -0.144 0.000 2.306 19 c HN 1.019 nan 8.230 nan 0.000 0.512 20 G N 0.152 107.969 108.800 -1.638 0.000 2.599 20 G HA2 0.380 4.348 3.960 0.012 0.000 0.264 20 G HA3 0.380 4.348 3.960 0.012 0.000 0.264 20 G C -0.823 173.876 174.900 -0.335 0.000 1.200 20 G CA -0.057 44.413 45.100 -1.050 0.000 0.896 20 G HN 0.786 nan 8.290 nan 0.000 0.536 21 D N -0.259 120.063 120.400 -0.131 0.000 2.533 21 D HA 0.181 4.828 4.640 0.012 0.000 0.236 21 D C 0.663 177.007 176.300 0.074 0.000 1.137 21 D CA 0.985 54.973 54.000 -0.020 0.000 0.867 21 D CB 0.482 41.279 40.800 -0.005 0.000 1.170 21 D HN 0.436 nan 8.370 nan 0.000 0.474 22 K N 0.034 120.437 120.400 0.004 0.000 3.391 22 K HA -0.228 4.100 4.320 0.012 0.000 0.307 22 K C -0.975 175.503 176.600 -0.204 0.000 1.304 22 K CA 0.776 57.015 56.287 -0.081 0.000 0.904 22 K CB -1.745 30.688 32.500 -0.112 0.000 1.293 22 K HN 0.431 nan 8.250 nan 0.000 0.470 23 Y N 0.180 120.436 120.300 -0.072 0.000 2.524 23 Y HA 0.628 5.186 4.550 0.014 0.000 0.344 23 Y C 0.448 176.341 175.900 -0.012 0.000 1.012 23 Y CA -1.036 57.053 58.100 -0.018 0.000 1.068 23 Y CB 1.373 39.840 38.460 0.011 0.000 1.249 23 Y HN -0.004 nan 8.280 nan 0.000 0.468 24 R N 1.898 122.518 120.500 0.200 0.000 2.771 24 R HA 0.612 4.960 4.340 0.012 0.000 0.274 24 R C -3.675 172.748 176.300 0.204 0.000 0.987 24 R CA -2.569 53.618 56.100 0.145 0.000 0.908 24 R CB 1.416 31.770 30.300 0.091 0.000 1.213 24 R HN 0.295 nan 8.270 nan 0.000 0.468 25 P HA 0.063 nan 4.420 nan 0.000 0.268 25 P C -0.330 177.070 177.300 0.167 0.000 1.205 25 P CA -0.396 62.813 63.100 0.181 0.000 0.771 25 P CB 0.554 32.336 31.700 0.136 0.000 0.858 26 V N 3.630 123.662 119.914 0.197 0.000 2.555 26 V HA 0.070 4.197 4.120 0.012 0.000 0.286 26 V C 0.884 177.012 176.094 0.056 0.000 1.044 26 V CA -0.076 62.293 62.300 0.114 0.000 1.026 26 V CB -0.019 31.881 31.823 0.129 0.000 0.981 26 V HN 0.678 nan 8.190 nan 0.000 0.480 27 N N 5.148 123.834 118.700 -0.022 0.000 2.463 27 N HA 0.224 4.971 4.740 0.012 0.000 0.270 27 N C 1.117 176.547 175.510 -0.134 0.000 1.205 27 N CA -0.750 52.256 53.050 -0.073 0.000 0.974 27 N CB 0.428 38.856 38.487 -0.099 0.000 1.197 27 N HN 0.594 nan 8.380 nan 0.000 0.504 28 R N -0.006 120.346 120.500 -0.246 0.000 2.139 28 R HA -0.190 4.157 4.340 0.012 0.000 0.243 28 R C 0.450 176.598 176.300 -0.253 0.000 1.145 28 R CA 1.648 57.559 56.100 -0.314 0.000 0.976 28 R CB -0.454 29.410 30.300 -0.728 0.000 0.866 28 R HN 0.628 nan 8.270 nan 0.000 0.449 29 E N 1.098 121.153 120.200 -0.241 0.000 2.046 29 E HA -0.105 4.252 4.350 0.012 0.000 0.190 29 E C 1.936 178.436 176.600 -0.167 0.000 0.982 29 E CA 1.610 57.895 56.400 -0.191 0.000 0.800 29 E CB -0.034 29.561 29.700 -0.174 0.000 0.756 29 E HN 0.531 nan 8.360 nan 0.000 0.449 30 E N 0.369 120.467 120.200 -0.170 0.000 2.077 30 E HA -0.172 4.185 4.350 0.012 0.000 0.193 30 E C 2.047 178.539 176.600 -0.180 0.000 0.989 30 E CA 0.974 57.261 56.400 -0.187 0.000 0.800 30 E CB -0.164 29.412 29.700 -0.208 0.000 0.746 30 E HN 0.265 nan 8.360 nan 0.000 0.452 31 A N 1.189 123.916 122.820 -0.154 0.000 1.902 31 A HA -0.278 4.049 4.320 0.012 0.000 0.217 31 A C 2.168 179.666 177.584 -0.143 0.000 1.181 31 A CA 1.805 53.752 52.037 -0.150 0.000 0.623 31 A CB -0.528 18.411 19.000 -0.103 0.000 0.818 31 A HN 0.154 nan 8.150 nan 0.000 0.443 32 Q N 0.990 120.714 119.800 -0.127 0.000 2.124 32 Q HA -0.153 4.194 4.340 0.012 0.000 0.202 32 Q C 2.107 178.041 176.000 -0.110 0.000 0.977 32 Q CA 2.563 58.302 55.803 -0.107 0.000 0.850 32 Q CB -0.595 28.080 28.738 -0.105 0.000 0.901 32 Q HN 0.727 nan 8.270 nan 0.000 0.429 33 S N -1.148 114.476 115.700 -0.127 0.000 2.423 33 S HA -0.079 4.399 4.470 0.012 0.000 0.231 33 S C 1.189 175.715 174.600 -0.123 0.000 1.014 33 S CA 0.846 58.972 58.200 -0.123 0.000 0.965 33 S CB -0.224 62.892 63.200 -0.141 0.000 0.785 33 S HN 0.467 nan 8.310 nan 0.000 0.495 34 V N -1.631 118.197 119.914 -0.143 0.000 2.838 34 V HA 0.501 4.628 4.120 0.012 0.000 0.363 34 V C 1.220 177.221 176.094 -0.156 0.000 1.324 34 V CA -0.476 61.740 62.300 -0.141 0.000 1.220 34 V CB -0.150 31.580 31.823 -0.155 0.000 1.328 34 V HN 0.316 nan 8.190 nan 0.000 0.595 35 K N 2.246 122.566 120.400 -0.133 0.000 2.020 35 K HA -0.225 4.103 4.320 0.012 0.000 0.212 35 K C 2.351 178.876 176.600 -0.126 0.000 1.050 35 K CA 2.555 58.764 56.287 -0.129 0.000 0.929 35 K CB -0.237 32.211 32.500 -0.087 0.000 0.714 35 K HN 0.774 nan 8.250 nan 0.000 0.443 36 S N 0.396 116.037 115.700 -0.098 0.000 2.383 36 S HA -0.177 4.300 4.470 0.012 0.000 0.229 36 S C 1.519 176.059 174.600 -0.100 0.000 1.030 36 S CA 1.723 59.873 58.200 -0.084 0.000 1.002 36 S CB -0.672 62.489 63.200 -0.065 0.000 0.829 36 S HN 0.427 nan 8.310 nan 0.000 0.467 37 N N 1.777 120.405 118.700 -0.120 0.000 2.142 37 N HA 0.145 4.893 4.740 0.012 0.000 0.186 37 N C 1.737 177.121 175.510 -0.210 0.000 1.023 37 N CA 1.597 54.569 53.050 -0.132 0.000 0.852 37 N CB -0.416 37.999 38.487 -0.119 0.000 0.998 37 N HN 0.418 nan 8.380 nan 0.000 0.424 38 I N 0.071 120.447 120.570 -0.325 0.000 2.163 38 I HA -0.198 3.979 4.170 0.012 0.000 0.240 38 I C 1.819 177.749 176.117 -0.311 0.000 1.081 38 I CA 0.844 61.798 61.300 -0.577 0.000 1.353 38 I CB -0.308 37.237 38.000 -0.758 0.000 1.054 38 I HN -0.011 nan 8.210 nan 0.000 0.407 39 V N 1.190 121.000 119.914 -0.174 0.000 2.392 39 V HA -0.240 3.887 4.120 0.012 0.000 0.249 39 V C 2.411 178.486 176.094 -0.032 0.000 1.059 39 V CA 2.124 64.388 62.300 -0.061 0.000 1.051 39 V CB -1.319 30.473 31.823 -0.051 0.000 0.658 39 V HN 0.614 nan 8.190 nan 0.000 0.455 40 G N -1.300 107.469 108.800 -0.052 0.000 2.679 40 G HA2 -0.104 3.863 3.960 0.012 0.000 0.212 40 G HA3 -0.104 3.863 3.960 0.012 0.000 0.212 40 G C 1.278 176.180 174.900 0.004 0.000 1.137 40 G CA 0.212 45.293 45.100 -0.031 0.000 0.787 40 G HN 0.503 nan 8.290 nan 0.000 0.534 41 M N -0.220 119.403 119.600 0.039 0.000 2.333 41 M HA 0.415 4.903 4.480 0.012 0.000 0.257 41 M C 0.384 176.804 176.300 0.200 0.000 1.078 41 M CA 0.137 55.514 55.300 0.129 0.000 1.005 41 M CB 0.555 33.281 32.600 0.210 0.000 1.444 41 M HN 0.062 nan 8.290 nan 0.000 0.496 42 M N -0.302 119.395 119.600 0.162 0.000 2.598 42 M HA 0.483 4.970 4.480 0.012 0.000 0.317 42 M C 0.688 177.029 176.300 0.068 0.000 1.201 42 M CA -0.667 54.736 55.300 0.170 0.000 0.971 42 M CB 1.546 34.275 32.600 0.216 0.000 1.657 42 M HN 0.097 nan 8.290 nan 0.000 0.470 43 G N 0.357 109.194 108.800 0.062 0.000 2.594 43 G HA2 0.094 4.062 3.960 0.012 0.000 0.243 43 G HA3 0.094 4.062 3.960 0.012 0.000 0.243 43 G C 0.357 175.220 174.900 -0.062 0.000 1.229 43 G CA -0.263 44.843 45.100 0.010 0.000 0.843 43 G HN 0.840 nan 8.290 nan 0.000 0.578 44 Q N 0.280 119.961 119.800 -0.198 0.000 2.029 44 Q HA -0.167 4.181 4.340 0.012 0.000 0.209 44 Q C 1.388 176.992 176.000 -0.659 0.000 0.999 44 Q CA 2.295 57.769 55.803 -0.549 0.000 0.857 44 Q CB -0.227 28.034 28.738 -0.795 0.000 0.926 44 Q HN 0.745 nan 8.270 nan 0.000 0.415 45 W N 0.944 122.242 121.300 -0.003 0.000 3.015 45 W HA 0.338 5.005 4.660 0.012 0.000 0.429 45 W C -0.065 176.606 176.519 0.253 0.000 0.976 45 W CA -0.900 56.469 57.345 0.039 0.000 2.086 45 W CB 0.080 29.497 29.460 -0.072 0.000 1.125 45 W HN 0.174 nan 8.180 nan 0.000 0.721 46 Q N 1.759 121.741 119.800 0.304 0.000 2.332 46 Q HA 0.318 4.665 4.340 0.012 0.000 0.263 46 Q C -0.457 175.704 176.000 0.267 0.000 0.979 46 Q CA 0.390 56.339 55.803 0.244 0.000 0.885 46 Q CB 0.702 29.535 28.738 0.159 0.000 1.218 46 Q HN 0.252 nan 8.270 nan 0.000 0.405 47 I N 2.908 123.593 120.570 0.191 0.000 2.418 47 I HA 0.279 4.456 4.170 0.012 0.000 0.287 47 I C -0.796 175.389 176.117 0.113 0.000 1.008 47 I CA -0.498 60.883 61.300 0.135 0.000 1.104 47 I CB 2.124 40.160 38.000 0.060 0.000 1.264 47 I HN 0.517 nan 8.210 nan 0.000 0.438 48 S N 3.319 119.115 115.700 0.159 0.000 2.513 48 S HA 0.630 5.108 4.470 0.012 0.000 0.299 48 S C 0.186 174.897 174.600 0.185 0.000 1.087 48 S CA -0.717 57.568 58.200 0.143 0.000 1.012 48 S CB 1.984 65.284 63.200 0.167 0.000 1.044 48 S HN 0.768 nan 8.310 nan 0.000 0.485 49 G N 1.433 110.309 108.800 0.125 0.000 2.527 49 G HA2 0.559 4.527 3.960 0.012 0.000 0.248 49 G HA3 0.559 4.527 3.960 0.012 0.000 0.248 49 G C -0.712 174.320 174.900 0.220 0.000 1.231 49 G CA -0.288 44.901 45.100 0.149 0.000 0.838 49 G HN 0.570 nan 8.290 nan 0.000 0.570 50 L N 0.256 121.611 121.223 0.219 0.000 2.277 50 L HA 0.683 5.031 4.340 0.012 0.000 0.254 50 L C 0.768 177.755 176.870 0.194 0.000 1.044 50 L CA -1.357 53.615 54.840 0.220 0.000 0.842 50 L CB 1.842 44.034 42.059 0.222 0.000 1.422 50 L HN 0.652 nan 8.230 nan 0.000 0.422 51 A N 0.496 123.404 122.820 0.148 0.000 2.466 51 A HA 0.170 4.498 4.320 0.012 0.000 0.238 51 A C 0.583 178.279 177.584 0.186 0.000 1.074 51 A CA 0.365 52.479 52.037 0.128 0.000 0.774 51 A CB -0.261 18.783 19.000 0.075 0.000 1.015 51 A HN 0.917 nan 8.150 nan 0.000 0.498 52 N N -0.461 118.338 118.700 0.166 0.000 2.688 52 N HA -0.122 4.625 4.740 0.012 0.000 0.258 52 N C 0.724 176.414 175.510 0.301 0.000 1.016 52 N CA 2.329 55.503 53.050 0.208 0.000 0.747 52 N CB -1.369 37.240 38.487 0.204 0.000 0.895 52 N HN 2.292 nan 8.380 nan 0.000 0.543 53 G N -1.590 107.316 108.800 0.177 0.000 2.249 53 G HA2 -0.295 3.672 3.960 0.012 0.000 0.273 53 G HA3 -0.295 3.672 3.960 0.012 0.000 0.273 53 G C -0.097 174.772 174.900 -0.050 0.000 1.036 53 G CA 0.504 45.635 45.100 0.052 0.000 0.824 53 G HN 0.477 nan 8.290 nan 0.000 0.504 54 W N -1.276 120.036 121.300 0.021 0.000 2.706 54 W HA 0.706 5.373 4.660 0.012 0.000 0.346 54 W C 0.292 176.831 176.519 0.034 0.000 1.071 54 W CA -0.485 56.872 57.345 0.019 0.000 1.206 54 W CB 1.911 31.382 29.460 0.018 0.000 1.413 54 W HN 0.627 nan 8.180 nan 0.000 0.542 55 V N 0.913 120.972 119.914 0.240 0.000 2.962 55 V HA 0.697 4.825 4.120 0.012 0.000 0.313 55 V C -1.206 174.999 176.094 0.185 0.000 1.099 55 V CA -1.382 61.022 62.300 0.174 0.000 0.971 55 V CB 1.788 33.655 31.823 0.074 0.000 1.028 55 V HN 0.588 nan 8.190 nan 0.000 0.430 56 I N 3.418 124.099 120.570 0.185 0.000 2.441 56 I HA 0.641 4.819 4.170 0.012 0.000 0.295 56 I C -0.159 176.044 176.117 0.143 0.000 0.994 56 I CA -0.865 60.523 61.300 0.148 0.000 1.144 56 I CB 1.744 39.813 38.000 0.116 0.000 1.314 56 I HN 0.789 nan 8.210 nan 0.000 0.445 57 M N 5.596 125.259 119.600 0.104 0.000 2.528 57 M HA 0.470 4.958 4.480 0.012 0.000 0.318 57 M C 0.646 177.066 176.300 0.200 0.000 1.195 57 M CA -0.708 54.670 55.300 0.130 0.000 1.000 57 M CB 1.218 33.813 32.600 -0.008 0.000 1.615 57 M HN 0.676 nan 8.290 nan 0.000 0.469 58 G N 0.966 109.936 108.800 0.283 0.000 2.716 58 G HA2 0.212 4.180 3.960 0.012 0.000 0.251 58 G HA3 0.212 4.180 3.960 0.012 0.000 0.251 58 G C -1.806 173.122 174.900 0.047 0.000 1.224 58 G CA -1.020 44.169 45.100 0.149 0.000 0.891 58 G HN 0.508 nan 8.290 nan 0.000 0.561 59 P HA -0.064 nan 4.420 nan 0.000 0.222 59 P C 1.790 178.938 177.300 -0.253 0.000 1.147 59 P CA 1.408 64.432 63.100 -0.127 0.000 0.790 59 P CB -0.024 31.592 31.700 -0.141 0.000 0.780 60 G N -0.954 107.507 108.800 -0.565 0.000 2.432 60 G HA2 -0.232 3.735 3.960 0.012 0.000 0.219 60 G HA3 -0.232 3.735 3.960 0.012 0.000 0.219 60 G C 0.849 175.483 174.900 -0.444 0.000 1.135 60 G CA 0.368 44.824 45.100 -1.074 0.000 0.767 60 G HN 0.241 nan 8.290 nan 0.000 0.550 61 Y N -0.242 120.021 120.300 -0.062 0.000 2.470 61 Y HA 0.237 4.795 4.550 0.012 0.000 0.284 61 Y C 1.314 177.252 175.900 0.063 0.000 1.188 61 Y CA -0.439 57.746 58.100 0.142 0.000 1.269 61 Y CB -0.365 38.209 38.460 0.191 0.000 1.094 61 Y HN 0.346 nan 8.280 nan 0.000 0.518 62 N N 0.242 119.014 118.700 0.119 0.000 2.776 62 N HA -0.206 4.542 4.740 0.012 0.000 0.250 62 N C 0.859 176.411 175.510 0.070 0.000 1.112 62 N CA 0.268 53.360 53.050 0.070 0.000 0.733 62 N CB -1.013 37.521 38.487 0.078 0.000 1.097 62 N HN 0.680 nan 8.380 nan 0.000 0.558 63 G N 0.255 109.107 108.800 0.086 0.000 2.356 63 G HA2 -0.310 3.658 3.960 0.012 0.000 0.296 63 G HA3 -0.310 3.658 3.960 0.012 0.000 0.296 63 G C -0.097 174.843 174.900 0.067 0.000 1.022 63 G CA 0.912 46.051 45.100 0.066 0.000 0.961 63 G HN 0.626 nan 8.290 nan 0.000 0.510 64 E N -0.837 119.419 120.200 0.092 0.000 2.383 64 E HA 0.409 4.767 4.350 0.012 0.000 0.264 64 E C 0.739 177.387 176.600 0.080 0.000 1.050 64 E CA -0.167 56.279 56.400 0.076 0.000 0.896 64 E CB 1.218 30.964 29.700 0.078 0.000 0.982 64 E HN 0.412 nan 8.360 nan 0.000 0.424 65 I N 2.747 123.382 120.570 0.108 0.000 2.362 65 I HA 0.235 4.412 4.170 0.012 0.000 0.289 65 I C 0.177 176.476 176.117 0.304 0.000 0.994 65 I CA -0.315 61.095 61.300 0.183 0.000 1.158 65 I CB 0.798 38.881 38.000 0.139 0.000 1.315 65 I HN 0.417 nan 8.210 nan 0.000 0.451 66 K N 5.737 126.317 120.400 0.299 0.000 2.533 66 K HA 0.667 4.995 4.320 0.012 0.000 0.284 66 K C -3.173 173.264 176.600 -0.271 0.000 1.025 66 K CA -1.997 54.347 56.287 0.096 0.000 0.900 66 K CB 1.250 33.730 32.500 -0.033 0.000 1.519 66 K HN -0.023 nan 8.250 nan 0.000 0.432 67 P HA 0.280 nan 4.420 nan 0.000 0.271 67 P C -0.623 176.438 177.300 -0.398 0.000 1.216 67 P CA 0.140 62.699 63.100 -0.902 0.000 0.771 67 P CB 1.006 32.187 31.700 -0.864 0.000 0.864 68 G N 0.850 109.480 108.800 -0.284 0.000 2.368 68 G HA2 0.414 4.382 3.960 0.012 0.000 0.293 68 G HA3 0.414 4.382 3.960 0.012 0.000 0.293 68 G C -1.642 173.207 174.900 -0.084 0.000 1.467 68 G CA -0.475 44.535 45.100 -0.150 0.000 0.804 68 G HN 0.290 nan 8.290 nan 0.000 0.535 69 T N 0.526 115.047 114.554 -0.054 0.000 2.758 69 T HA 0.748 5.105 4.350 0.012 0.000 0.285 69 T C 0.050 174.748 174.700 -0.003 0.000 0.981 69 T CA 0.341 62.426 62.100 -0.024 0.000 0.965 69 T CB 1.299 70.151 68.868 -0.027 0.000 0.927 69 T HN 1.422 nan 8.240 nan 0.000 0.448 70 A N 1.784 124.613 122.820 0.016 0.000 2.449 70 A HA 0.659 4.987 4.320 0.012 0.000 0.302 70 A C 0.773 178.368 177.584 0.019 0.000 1.048 70 A CA -0.821 51.228 52.037 0.021 0.000 0.708 70 A CB 1.255 20.278 19.000 0.038 0.000 1.274 70 A HN 0.773 nan 8.150 nan 0.000 0.410 71 S N 0.991 116.698 115.700 0.011 0.000 2.575 71 S HA 0.064 4.541 4.470 0.012 0.000 0.215 71 S C 0.359 174.960 174.600 0.000 0.000 0.966 71 S CA -0.001 58.203 58.200 0.007 0.000 0.911 71 S CB -0.606 62.596 63.200 0.004 0.000 0.780 71 S HN 0.850 nan 8.310 nan 0.000 0.514 72 N N 0.577 119.271 118.700 -0.010 0.000 2.292 72 N HA 0.450 5.198 4.740 0.012 0.000 0.303 72 N C -1.551 173.934 175.510 -0.040 0.000 1.140 72 N CA -0.436 52.587 53.050 -0.043 0.000 0.788 72 N CB 1.898 40.327 38.487 -0.096 0.000 1.361 72 N HN -0.030 nan 8.380 nan 0.000 0.489 73 T N 0.090 114.610 114.554 -0.057 0.000 2.952 73 T HA 0.280 4.638 4.350 0.012 0.000 0.305 73 T C -1.095 173.584 174.700 -0.034 0.000 1.064 73 T CA -0.466 61.643 62.100 0.014 0.000 1.008 73 T CB 1.021 69.949 68.868 0.100 0.000 1.078 73 T HN 0.464 nan 8.240 nan 0.000 0.459 74 W N 2.072 123.441 121.300 0.115 0.000 2.345 74 W HA 0.503 5.170 4.660 0.012 0.000 0.308 74 W C 0.104 176.730 176.519 0.179 0.000 1.273 74 W CA -0.378 57.035 57.345 0.114 0.000 1.243 74 W CB 0.591 30.099 29.460 0.081 0.000 1.260 74 W HN 0.602 nan 8.180 nan 0.000 0.509 75 c N 3.110 122.016 118.600 0.511 0.000 2.913 75 c HA 0.629 5.206 4.570 0.012 0.000 0.322 75 c C -0.973 173.512 174.090 0.658 0.000 1.292 75 c CA -0.927 55.718 56.329 0.527 0.000 1.649 75 c CB 1.453 44.307 42.510 0.573 0.000 2.139 75 c HN 0.505 nan 8.230 nan 0.000 0.475 76 Y N 0.708 121.281 120.300 0.455 0.000 2.534 76 Y HA 0.517 5.074 4.550 0.012 0.000 0.345 76 Y C -2.670 173.310 175.900 0.133 0.000 1.031 76 Y CA -2.108 56.189 58.100 0.329 0.000 1.022 76 Y CB 1.744 40.299 38.460 0.157 0.000 1.292 76 Y HN 0.470 nan 8.280 nan 0.000 0.459 77 P HA 0.032 nan 4.420 nan 0.000 0.267 77 P C 0.490 177.602 177.300 -0.313 0.000 1.200 77 P CA 0.570 63.234 63.100 -0.726 0.000 0.772 77 P CB 0.681 31.934 31.700 -0.745 0.000 0.855 78 T N -1.647 112.752 114.554 -0.259 0.000 3.023 78 T HA -0.019 4.339 4.350 0.012 0.000 0.266 78 T C 0.357 174.979 174.700 -0.130 0.000 1.093 78 T CA 0.806 62.834 62.100 -0.119 0.000 1.129 78 T CB -0.661 68.150 68.868 -0.095 0.000 0.899 78 T HN 0.331 nan 8.240 nan 0.000 0.491 79 N N 2.668 121.245 118.700 -0.207 0.000 2.716 79 N HA 0.393 5.141 4.740 0.012 0.000 0.253 79 N C -2.950 172.405 175.510 -0.259 0.000 1.170 79 N CA -1.255 51.677 53.050 -0.196 0.000 0.807 79 N CB 1.770 40.140 38.487 -0.196 0.000 1.183 79 N HN 0.316 nan 8.380 nan 0.000 0.524 80 P HA 0.135 nan 4.420 nan 0.000 0.276 80 P C -0.299 176.893 177.300 -0.179 0.000 1.252 80 P CA -0.434 62.525 63.100 -0.236 0.000 0.802 80 P CB 1.007 32.616 31.700 -0.152 0.000 1.035 81 V N 1.933 121.760 119.914 -0.146 0.000 2.415 81 V HA 0.087 4.214 4.120 0.012 0.000 0.267 81 V C 1.359 177.472 176.094 0.032 0.000 1.042 81 V CA 0.098 62.329 62.300 -0.115 0.000 1.000 81 V CB -0.420 31.366 31.823 -0.061 0.000 1.015 81 V HN 0.784 nan 8.190 nan 0.000 0.478 82 T N 1.576 116.164 114.554 0.057 0.000 2.754 82 T HA 0.512 4.869 4.350 0.012 0.000 0.286 82 T C 1.068 175.866 174.700 0.163 0.000 0.997 82 T CA 0.142 62.354 62.100 0.188 0.000 0.982 82 T CB 1.208 70.155 68.868 0.131 0.000 1.027 82 T HN 1.731 nan 8.240 nan 0.000 0.529 83 G N 0.344 109.292 108.800 0.247 0.000 2.314 83 G HA2 -0.229 3.739 3.960 0.012 0.000 0.292 83 G HA3 -0.229 3.739 3.960 0.012 0.000 0.292 83 G C -0.187 174.870 174.900 0.263 0.000 1.059 83 G CA 0.324 45.583 45.100 0.264 0.000 0.982 83 G HN 1.049 nan 8.290 nan 0.000 0.505 84 E N -1.076 119.041 120.200 -0.139 0.000 2.437 84 E HA 0.249 4.607 4.350 0.012 0.000 0.263 84 E C 1.142 177.658 176.600 -0.139 0.000 1.030 84 E CA -0.362 55.904 56.400 -0.224 0.000 0.934 84 E CB 0.386 29.581 29.700 -0.841 0.000 0.943 84 E HN 0.424 nan 8.360 nan 0.000 0.444 85 I N 6.006 126.413 120.570 -0.272 0.000 2.517 85 I HA 0.058 4.235 4.170 0.012 0.000 0.285 85 I C -1.926 174.056 176.117 -0.225 0.000 1.106 85 I CA -1.682 59.380 61.300 -0.397 0.000 1.402 85 I CB 0.253 37.887 38.000 -0.611 0.000 1.399 85 I HN 0.305 nan 8.210 nan 0.000 0.535 86 P HA 0.024 nan 4.420 nan 0.000 0.266 86 P C -0.575 176.663 177.300 -0.104 0.000 1.195 86 P CA -0.041 63.002 63.100 -0.094 0.000 0.768 86 P CB 0.347 32.004 31.700 -0.072 0.000 0.838 87 T N 4.192 118.705 114.554 -0.070 0.000 3.005 87 T HA 0.303 4.661 4.350 0.012 0.000 0.323 87 T C 0.583 175.253 174.700 -0.049 0.000 1.131 87 T CA -0.408 61.653 62.100 -0.065 0.000 0.977 87 T CB -0.477 68.361 68.868 -0.051 0.000 1.055 87 T HN 0.158 nan 8.240 nan 0.000 0.562 88 L N 2.197 123.388 121.223 -0.052 0.000 2.479 88 L HA 0.240 4.588 4.340 0.012 0.000 0.270 88 L C 1.424 178.276 176.870 -0.030 0.000 1.236 88 L CA -0.637 54.179 54.840 -0.039 0.000 0.823 88 L CB 0.076 42.112 42.059 -0.039 0.000 1.098 88 L HN 0.586 nan 8.230 nan 0.000 0.500 89 S N 0.487 116.172 115.700 -0.025 0.000 2.593 89 S HA 0.451 4.929 4.470 0.012 0.000 0.269 89 S C 0.118 174.710 174.600 -0.014 0.000 1.334 89 S CA -0.741 57.446 58.200 -0.021 0.000 1.015 89 S CB 1.086 64.273 63.200 -0.022 0.000 0.912 89 S HN 0.713 nan 8.310 nan 0.000 0.541 90 A N 0.940 123.753 122.820 -0.011 0.000 2.466 90 A HA 0.426 4.753 4.320 0.012 0.000 0.238 90 A C -0.128 177.460 177.584 0.006 0.000 1.074 90 A CA -0.470 51.567 52.037 0.001 0.000 0.774 90 A CB -0.273 18.728 19.000 0.002 0.000 1.015 90 A HN 0.956 nan 8.150 nan 0.000 0.498 91 L N 2.318 123.554 121.223 0.021 0.000 2.255 91 L HA 0.351 4.698 4.340 0.012 0.000 0.289 91 L C -0.809 176.076 176.870 0.026 0.000 1.046 91 L CA -0.229 54.626 54.840 0.025 0.000 0.816 91 L CB 0.700 42.785 42.059 0.044 0.000 1.197 91 L HN 0.610 nan 8.230 nan 0.000 0.427 92 D N 6.285 126.692 120.400 0.011 0.000 2.256 92 D HA 0.344 4.991 4.640 0.012 0.000 0.250 92 D C -0.255 176.047 176.300 0.002 0.000 1.093 92 D CA 0.238 54.241 54.000 0.006 0.000 0.882 92 D CB 1.902 42.698 40.800 -0.007 0.000 1.185 92 D HN 0.426 nan 8.370 nan 0.000 0.437 93 I N 3.686 124.257 120.570 0.001 0.000 2.389 93 I HA 0.187 4.365 4.170 0.012 0.000 0.288 93 I C -2.146 173.947 176.117 -0.040 0.000 0.999 93 I CA -2.110 59.181 61.300 -0.016 0.000 1.129 93 I CB 2.151 40.146 38.000 -0.008 0.000 1.288 93 I HN 0.011 nan 8.210 nan 0.000 0.444 94 P HA -0.026 nan 4.420 nan 0.000 0.269 94 P C -0.565 176.644 177.300 -0.152 0.000 1.217 94 P CA -0.126 62.922 63.100 -0.086 0.000 0.783 94 P CB 0.609 32.255 31.700 -0.091 0.000 0.898 95 D N -0.353 119.952 120.400 -0.157 0.000 2.419 95 D HA 0.372 5.019 4.640 0.012 0.000 0.236 95 D C 0.596 176.458 176.300 -0.730 0.000 1.165 95 D CA 1.148 55.006 54.000 -0.238 0.000 0.882 95 D CB 0.326 41.137 40.800 0.018 0.000 1.201 95 D HN 0.597 nan 8.370 nan 0.000 0.443 96 G N 1.803 110.190 108.800 -0.688 0.000 2.342 96 G HA2 0.173 4.141 3.960 0.012 0.000 0.297 96 G HA3 0.173 4.141 3.960 0.012 0.000 0.297 96 G C -1.318 173.450 174.900 -0.220 0.000 1.313 96 G CA -0.750 43.852 45.100 -0.829 0.000 0.830 96 G HN 0.441 nan 8.290 nan 0.000 0.506 97 D N -0.108 120.247 120.400 -0.076 0.000 2.360 97 D HA 0.145 4.792 4.640 0.012 0.000 0.242 97 D C 1.309 177.574 176.300 -0.059 0.000 1.184 97 D CA -0.125 53.877 54.000 0.002 0.000 0.930 97 D CB 1.803 42.625 40.800 0.037 0.000 1.161 97 D HN 0.605 nan 8.370 nan 0.000 0.447 98 E N 0.308 120.473 120.200 -0.058 0.000 2.130 98 E HA -0.179 4.178 4.350 0.012 0.000 0.196 98 E C 1.752 178.336 176.600 -0.025 0.000 0.998 98 E CA 0.735 57.077 56.400 -0.097 0.000 0.806 98 E CB 0.166 29.831 29.700 -0.059 0.000 0.738 98 E HN 0.232 nan 8.360 nan 0.000 0.459 99 V N 1.347 121.279 119.914 0.031 0.000 2.343 99 V HA -0.238 3.889 4.120 0.012 0.000 0.247 99 V C 1.483 177.647 176.094 0.117 0.000 1.051 99 V CA 2.365 64.735 62.300 0.117 0.000 1.036 99 V CB -0.330 31.555 31.823 0.104 0.000 0.654 99 V HN 0.322 nan 8.190 nan 0.000 0.451 100 D N -0.164 120.246 120.400 0.017 0.000 2.087 100 D HA -0.162 4.486 4.640 0.012 0.000 0.192 100 D C 2.200 178.507 176.300 0.012 0.000 0.993 100 D CA 1.917 55.910 54.000 -0.012 0.000 0.828 100 D CB -0.611 40.127 40.800 -0.104 0.000 0.968 100 D HN 0.407 nan 8.370 nan 0.000 0.448 101 V N 1.158 121.041 119.914 -0.051 0.000 2.255 101 V HA -0.276 3.851 4.120 0.012 0.000 0.247 101 V C 2.570 178.614 176.094 -0.083 0.000 1.051 101 V CA 1.788 64.048 62.300 -0.067 0.000 1.018 101 V CB -0.591 31.173 31.823 -0.098 0.000 0.641 101 V HN 0.231 nan 8.190 nan 0.000 0.445 102 Q N -1.410 118.318 119.800 -0.120 0.000 2.124 102 Q HA -0.240 4.108 4.340 0.012 0.000 0.202 102 Q C 2.171 177.975 176.000 -0.327 0.000 0.977 102 Q CA 1.875 57.505 55.803 -0.289 0.000 0.850 102 Q CB -0.278 28.321 28.738 -0.231 0.000 0.901 102 Q HN 0.823 nan 8.270 nan 0.000 0.429 103 W N 2.153 123.303 121.300 -0.250 0.000 2.335 103 W HA -0.202 4.466 4.660 0.012 0.000 0.311 103 W C 1.725 178.134 176.519 -0.184 0.000 1.213 103 W CA 1.544 58.743 57.345 -0.244 0.000 1.274 103 W CB -0.097 29.276 29.460 -0.145 0.000 1.148 103 W HN 0.110 nan 8.180 nan 0.000 0.498 104 R N -0.028 120.494 120.500 0.038 0.000 2.081 104 R HA -0.212 4.136 4.340 0.012 0.000 0.235 104 R C 2.274 178.476 176.300 -0.163 0.000 1.131 104 R CA 1.721 57.807 56.100 -0.023 0.000 0.960 104 R CB -1.083 29.218 30.300 0.002 0.000 0.856 104 R HN 0.211 nan 8.270 nan 0.000 0.436 105 L N 1.058 122.129 121.223 -0.253 0.000 1.988 105 L HA -0.131 4.216 4.340 0.012 0.000 0.207 105 L C 2.222 178.683 176.870 -0.681 0.000 1.071 105 L CA 1.634 56.257 54.840 -0.362 0.000 0.744 105 L CB -0.412 41.435 42.059 -0.352 0.000 0.893 105 L HN 0.094 nan 8.230 nan 0.000 0.433 106 V N -3.313 116.016 119.914 -0.975 0.000 3.141 106 V HA -0.145 3.983 4.120 0.012 0.000 0.265 106 V C 1.703 177.248 176.094 -0.915 0.000 1.126 106 V CA 1.551 63.102 62.300 -1.248 0.000 1.141 106 V CB -1.432 29.538 31.823 -1.422 0.000 0.743 106 V HN 0.629 nan 8.190 nan 0.000 0.492 107 H N -0.376 118.292 119.070 -0.669 0.000 2.551 107 H HA 0.322 4.885 4.556 0.013 0.000 0.271 107 H C 0.517 175.708 175.328 -0.228 0.000 0.984 107 H CA 0.312 56.070 56.048 -0.483 0.000 1.164 107 H CB 0.125 29.487 29.762 -0.667 0.000 1.437 107 H HN 0.385 nan 8.280 nan 0.000 0.550 108 D N 0.312 120.655 120.400 -0.095 0.000 2.374 108 D HA -0.020 4.628 4.640 0.012 0.000 0.240 108 D C 1.262 177.597 176.300 0.058 0.000 1.229 108 D CA 0.153 54.154 54.000 0.002 0.000 0.895 108 D CB 0.958 41.767 40.800 0.014 0.000 1.046 108 D HN 0.144 nan 8.370 nan 0.000 0.498 109 S N 3.227 118.946 115.700 0.033 0.000 2.351 109 S HA -0.197 4.280 4.470 0.012 0.000 0.220 109 S C 1.894 176.516 174.600 0.036 0.000 1.035 109 S CA 1.568 59.786 58.200 0.031 0.000 1.031 109 S CB 0.012 63.223 63.200 0.018 0.000 0.928 109 S HN 0.589 nan 8.310 nan 0.000 0.433 110 A N 1.554 124.393 122.820 0.033 0.000 1.968 110 A HA 0.020 4.347 4.320 0.012 0.000 0.217 110 A C 1.870 179.476 177.584 0.037 0.000 1.169 110 A CA 1.413 53.467 52.037 0.029 0.000 0.638 110 A CB -0.444 18.567 19.000 0.019 0.000 0.812 110 A HN 0.666 nan 8.150 nan 0.000 0.446 111 N N -2.708 116.027 118.700 0.058 0.000 2.325 111 N HA 0.153 4.900 4.740 0.012 0.000 0.182 111 N C 0.715 176.309 175.510 0.141 0.000 1.088 111 N CA 0.686 53.783 53.050 0.077 0.000 0.879 111 N CB 0.343 38.875 38.487 0.075 0.000 0.983 111 N HN 0.569 nan 8.380 nan 0.000 0.471 112 F N 0.257 120.192 119.950 -0.026 0.000 2.102 112 F HA 0.363 4.897 4.527 0.012 0.000 0.254 112 F C 1.717 177.492 175.800 -0.043 0.000 0.975 112 F CA -0.177 57.802 58.000 -0.036 0.000 1.176 112 F CB -0.216 38.729 39.000 -0.092 0.000 1.358 112 F HN -0.273 nan 8.300 nan 0.000 0.728 113 I N 1.365 121.974 120.570 0.065 0.000 2.179 113 I HA -0.262 3.915 4.170 0.012 0.000 0.242 113 I C 2.074 178.117 176.117 -0.123 0.000 1.088 113 I CA 1.205 62.476 61.300 -0.048 0.000 1.357 113 I CB -0.447 37.569 38.000 0.027 0.000 1.051 113 I HN 0.120 nan 8.210 nan 0.000 0.409 114 K N 0.384 120.751 120.400 -0.055 0.000 2.057 114 K HA -0.079 4.248 4.320 0.012 0.000 0.206 114 K C -0.250 176.369 176.600 0.031 0.000 1.050 114 K CA 1.375 57.654 56.287 -0.013 0.000 0.935 114 K CB -1.578 30.966 32.500 0.073 0.000 0.715 114 K HN 0.268 nan 8.250 nan 0.000 0.439 115 P HA -0.101 nan 4.420 nan 0.000 0.216 115 P C 1.479 178.732 177.300 -0.079 0.000 1.153 115 P CA 1.793 64.887 63.100 -0.011 0.000 0.848 115 P CB -0.199 31.464 31.700 -0.061 0.000 0.787 116 T N -4.395 110.009 114.554 -0.251 0.000 2.904 116 T HA -0.007 4.350 4.350 0.012 0.000 0.267 116 T C 1.957 176.551 174.700 -0.177 0.000 1.059 116 T CA 1.237 63.180 62.100 -0.261 0.000 1.137 116 T CB -1.163 67.402 68.868 -0.505 0.000 0.879 116 T HN -0.091 nan 8.240 nan 0.000 0.467 117 S N 0.521 116.106 115.700 -0.193 0.000 2.368 117 S HA 0.026 4.503 4.470 0.012 0.000 0.224 117 S C 1.642 176.105 174.600 -0.228 0.000 1.029 117 S CA 0.781 58.856 58.200 -0.209 0.000 0.988 117 S CB -0.548 62.499 63.200 -0.254 0.000 0.838 117 S HN 0.552 nan 8.310 nan 0.000 0.462 118 Y N 1.397 121.575 120.300 -0.203 0.000 2.242 118 Y HA -0.008 4.549 4.550 0.012 0.000 0.291 118 Y C 2.123 177.806 175.900 -0.361 0.000 1.137 118 Y CA 0.363 58.233 58.100 -0.382 0.000 1.181 118 Y CB -0.652 37.607 38.460 -0.335 0.000 0.989 118 Y HN 0.181 nan 8.280 nan 0.000 0.527 119 L N 0.242 121.497 121.223 0.054 0.000 1.971 119 L HA -0.226 4.121 4.340 0.012 0.000 0.215 119 L C 2.419 179.330 176.870 0.069 0.000 1.072 119 L CA 2.370 57.283 54.840 0.122 0.000 0.758 119 L CB -1.220 40.872 42.059 0.054 0.000 0.889 119 L HN 0.119 nan 8.230 nan 0.000 0.433 120 A N -1.369 121.445 122.820 -0.011 0.000 1.908 120 A HA -0.338 3.990 4.320 0.012 0.000 0.218 120 A C 2.295 179.929 177.584 0.082 0.000 1.181 120 A CA 2.031 54.053 52.037 -0.025 0.000 0.627 120 A CB -1.247 17.620 19.000 -0.221 0.000 0.818 120 A HN 0.824 nan 8.150 nan 0.000 0.445 121 H N -1.876 117.141 119.070 -0.087 0.000 2.321 121 H HA -0.185 4.378 4.556 0.013 0.000 0.300 121 H C 1.674 177.030 175.328 0.048 0.000 1.087 121 H CA 2.246 58.241 56.048 -0.089 0.000 1.319 121 H CB -0.352 29.259 29.762 -0.253 0.000 1.379 121 H HN 0.503 nan 8.280 nan 0.000 0.501 122 Y N 0.060 120.396 120.300 0.061 0.000 2.421 122 Y HA -0.040 4.517 4.550 0.012 0.000 0.292 122 Y C 2.191 178.115 175.900 0.039 0.000 1.136 122 Y CA 0.638 58.758 58.100 0.033 0.000 1.255 122 Y CB -0.357 38.191 38.460 0.147 0.000 0.991 122 Y HN 0.264 nan 8.280 nan 0.000 0.552 123 L N -1.541 119.734 121.223 0.087 0.000 2.554 123 L HA 0.159 4.506 4.340 0.012 0.000 0.226 123 L C 1.764 178.602 176.870 -0.054 0.000 1.137 123 L CA 0.921 55.695 54.840 -0.109 0.000 0.863 123 L CB -0.230 41.498 42.059 -0.551 0.000 0.985 123 L HN 0.414 nan 8.230 nan 0.000 0.451 124 G N -1.888 106.893 108.800 -0.033 0.000 2.192 124 G HA2 -0.262 3.705 3.960 0.012 0.000 0.193 124 G HA3 -0.262 3.705 3.960 0.012 0.000 0.193 124 G C -0.001 174.781 174.900 -0.197 0.000 0.999 124 G CA -0.668 44.358 45.100 -0.122 0.000 0.659 124 G HN 0.146 nan 8.290 nan 0.000 0.503 125 Y N 1.603 121.803 120.300 -0.166 0.000 2.497 125 Y HA 0.480 5.038 4.550 0.012 0.000 0.334 125 Y C 1.093 176.807 175.900 -0.311 0.000 1.199 125 Y CA 0.670 58.658 58.100 -0.187 0.000 1.425 125 Y CB 0.915 39.323 38.460 -0.088 0.000 1.291 125 Y HN 0.444 nan 8.280 nan 0.000 0.562 126 A N 2.302 124.893 122.820 -0.381 0.000 2.279 126 A HA 0.467 4.795 4.320 0.012 0.000 0.303 126 A C -0.977 176.395 177.584 -0.353 0.000 1.108 126 A CA -0.770 50.850 52.037 -0.694 0.000 0.830 126 A CB -0.150 18.012 19.000 -1.396 0.000 1.106 126 A HN 1.003 nan 8.150 nan 0.000 0.493 127 W N 0.223 121.484 121.300 -0.065 0.000 6.905 127 W HA -0.116 4.551 4.660 0.013 0.000 0.419 127 W C -0.080 176.418 176.519 -0.034 0.000 1.653 127 W CA 0.070 57.397 57.345 -0.029 0.000 1.131 127 W CB -1.907 27.544 29.460 -0.014 0.000 2.876 127 W HN 0.363 nan 8.180 nan 0.000 1.563 128 V N 1.533 121.498 119.914 0.085 0.000 2.443 128 V HA 0.617 4.745 4.120 0.012 0.000 0.326 128 V C 1.165 177.238 176.094 -0.035 0.000 1.580 128 V CA 0.448 62.751 62.300 0.004 0.000 1.629 128 V CB -0.324 31.468 31.823 -0.052 0.000 1.471 128 V HN 0.485 nan 8.190 nan 0.000 0.532 129 G N -0.167 108.656 108.800 0.038 0.000 2.523 129 G HA2 0.593 4.561 3.960 0.012 0.000 0.291 129 G HA3 0.593 4.561 3.960 0.012 0.000 0.291 129 G C -0.443 174.487 174.900 0.050 0.000 1.450 129 G CA -0.090 45.018 45.100 0.014 0.000 0.790 129 G HN 0.534 nan 8.290 nan 0.000 0.496 130 G N -0.813 108.012 108.800 0.042 0.000 2.502 130 G HA2 0.421 4.388 3.960 0.012 0.000 0.305 130 G HA3 0.421 4.388 3.960 0.012 0.000 0.305 130 G C 0.545 175.442 174.900 -0.006 0.000 1.190 130 G CA -0.413 44.716 45.100 0.049 0.000 0.933 130 G HN 0.416 nan 8.290 nan 0.000 0.503 131 N N -0.496 118.140 118.700 -0.107 0.000 2.244 131 N HA -0.069 4.678 4.740 0.012 0.000 0.183 131 N C 1.235 176.522 175.510 -0.373 0.000 1.016 131 N CA 0.947 53.812 53.050 -0.308 0.000 0.866 131 N CB -0.129 38.068 38.487 -0.484 0.000 0.980 131 N HN 0.624 nan 8.380 nan 0.000 0.430 132 H N -1.886 117.186 119.070 0.004 0.000 2.538 132 H HA 0.391 4.955 4.556 0.012 0.000 0.286 132 H C -0.087 175.254 175.328 0.023 0.000 1.035 132 H CA -0.243 55.811 56.048 0.012 0.000 1.169 132 H CB 0.274 30.046 29.762 0.016 0.000 1.417 132 H HN -0.092 nan 8.280 nan 0.000 0.567 133 S N 0.731 116.478 115.700 0.079 0.000 2.549 133 S HA 0.124 4.601 4.470 0.012 0.000 0.280 133 S C 0.547 175.138 174.600 -0.016 0.000 1.109 133 S CA -0.876 57.368 58.200 0.074 0.000 0.905 133 S CB 1.416 64.683 63.200 0.111 0.000 1.081 133 S HN 0.531 nan 8.310 nan 0.000 0.477 134 Q N 2.124 121.853 119.800 -0.119 0.000 2.319 134 Q HA 0.166 4.514 4.340 0.012 0.000 0.202 134 Q C -0.911 174.771 176.000 -0.530 0.000 0.896 134 Q CA 0.153 55.761 55.803 -0.324 0.000 0.942 134 Q CB -0.001 28.509 28.738 -0.380 0.000 1.083 134 Q HN 0.675 nan 8.270 nan 0.000 0.510 135 Y N 0.077 120.368 120.300 -0.015 0.000 2.487 135 Y HA 0.406 4.963 4.550 0.012 0.000 0.337 135 Y C 0.210 176.019 175.900 -0.152 0.000 1.076 135 Y CA -1.377 56.685 58.100 -0.063 0.000 1.115 135 Y CB 1.551 39.997 38.460 -0.023 0.000 1.235 135 Y HN -0.263 nan 8.280 nan 0.000 0.468 136 V N 1.922 121.743 119.914 -0.154 0.000 2.673 136 V HA 0.253 4.380 4.120 0.012 0.000 0.303 136 V C 0.968 176.809 176.094 -0.421 0.000 1.046 136 V CA 0.971 63.001 62.300 -0.451 0.000 1.126 136 V CB 0.280 31.490 31.823 -1.022 0.000 0.934 136 V HN 1.084 nan 8.190 nan 0.000 0.487 137 G N 3.417 112.037 108.800 -0.300 0.000 2.198 137 G HA2 -0.206 3.761 3.960 0.012 0.000 0.260 137 G HA3 -0.206 3.761 3.960 0.012 0.000 0.260 137 G C -0.057 174.790 174.900 -0.089 0.000 1.025 137 G CA 0.346 45.323 45.100 -0.204 0.000 0.769 137 G HN 0.738 nan 8.290 nan 0.000 0.507 138 E N -0.588 119.590 120.200 -0.037 0.000 2.277 138 E HA 0.472 4.829 4.350 0.012 0.000 0.266 138 E C 0.037 176.662 176.600 0.041 0.000 0.901 138 E CA -0.624 55.789 56.400 0.022 0.000 0.782 138 E CB 1.359 31.103 29.700 0.073 0.000 1.228 138 E HN 0.113 nan 8.360 nan 0.000 0.424 139 D N 1.195 121.629 120.400 0.058 0.000 2.705 139 D HA -0.200 4.448 4.640 0.012 0.000 0.240 139 D C -1.295 175.047 176.300 0.070 0.000 1.137 139 D CA 0.687 54.738 54.000 0.085 0.000 0.677 139 D CB -0.690 40.206 40.800 0.160 0.000 1.049 139 D HN 0.241 nan 8.370 nan 0.000 0.427 140 M N 1.395 121.018 119.600 0.039 0.000 2.205 140 M HA 0.347 4.834 4.480 0.012 0.000 0.344 140 M C -0.692 175.623 176.300 0.025 0.000 1.085 140 M CA -0.550 54.765 55.300 0.025 0.000 1.001 140 M CB 1.388 33.987 32.600 -0.002 0.000 1.626 140 M HN -0.058 nan 8.290 nan 0.000 0.442 141 D N 2.867 123.289 120.400 0.036 0.000 2.210 141 D HA 0.372 5.019 4.640 0.012 0.000 0.249 141 D C -0.825 175.489 176.300 0.024 0.000 1.062 141 D CA -0.077 53.948 54.000 0.041 0.000 0.891 141 D CB 1.459 42.295 40.800 0.060 0.000 1.186 141 D HN 0.264 nan 8.370 nan 0.000 0.432 142 V N 2.341 122.260 119.914 0.010 0.000 2.334 142 V HA 0.394 4.522 4.120 0.012 0.000 0.281 142 V C 0.534 176.702 176.094 0.123 0.000 1.016 142 V CA -0.501 61.781 62.300 -0.029 0.000 0.832 142 V CB 1.230 32.828 31.823 -0.375 0.000 0.999 142 V HN 0.722 nan 8.190 nan 0.000 0.439 143 T N 2.321 116.979 114.554 0.174 0.000 2.926 143 T HA 0.702 5.060 4.350 0.012 0.000 0.289 143 T C -0.411 174.392 174.700 0.172 0.000 1.054 143 T CA -0.952 61.261 62.100 0.187 0.000 1.015 143 T CB 2.112 71.046 68.868 0.110 0.000 1.167 143 T HN 0.472 nan 8.240 nan 0.000 0.526 144 R N 0.036 120.544 120.500 0.013 0.000 2.428 144 R HA 0.353 4.701 4.340 0.012 0.000 0.294 144 R C -0.191 176.023 176.300 -0.143 0.000 1.000 144 R CA -0.523 55.429 56.100 -0.246 0.000 0.960 144 R CB 0.812 30.882 30.300 -0.383 0.000 1.076 144 R HN 0.711 nan 8.270 nan 0.000 0.475 145 D N 1.896 122.191 120.400 -0.174 0.000 2.368 145 D HA 0.191 4.838 4.640 0.012 0.000 0.218 145 D C 0.801 177.041 176.300 -0.099 0.000 1.112 145 D CA 0.817 54.764 54.000 -0.087 0.000 0.834 145 D CB 0.755 41.531 40.800 -0.039 0.000 0.953 145 D HN 0.823 nan 8.370 nan 0.000 0.505 146 G N 1.001 109.707 108.800 -0.156 0.000 3.185 146 G HA2 -0.298 3.670 3.960 0.012 0.000 0.242 146 G HA3 -0.298 3.670 3.960 0.012 0.000 0.242 146 G C 0.846 175.637 174.900 -0.181 0.000 1.754 146 G CA 0.225 45.247 45.100 -0.130 0.000 1.225 146 G HN 0.286 nan 8.290 nan 0.000 0.539 147 D N 2.202 122.537 120.400 -0.109 0.000 2.149 147 D HA 0.160 4.808 4.640 0.012 0.000 0.201 147 D C 1.543 177.772 176.300 -0.119 0.000 0.972 147 D CA 1.768 55.719 54.000 -0.081 0.000 0.835 147 D CB -0.493 40.311 40.800 0.007 0.000 0.966 147 D HN 0.675 nan 8.370 nan 0.000 0.476 148 G N -0.914 107.819 108.800 -0.112 0.000 2.488 148 G HA2 0.407 4.374 3.960 0.012 0.000 0.318 148 G HA3 0.407 4.374 3.960 0.012 0.000 0.318 148 G C -1.187 173.570 174.900 -0.240 0.000 1.188 148 G CA -0.646 44.429 45.100 -0.042 0.000 0.944 148 G HN 0.067 nan 8.290 nan 0.000 0.495 149 W N -0.929 120.425 121.300 0.090 0.000 2.639 149 W HA 0.578 5.245 4.660 0.012 0.000 0.347 149 W C -0.586 175.946 176.519 0.022 0.000 1.067 149 W CA -0.658 56.702 57.345 0.025 0.000 1.218 149 W CB 2.297 31.733 29.460 -0.040 0.000 1.393 149 W HN 0.247 nan 8.180 nan 0.000 0.557 150 V N 3.883 123.951 119.914 0.256 0.000 2.525 150 V HA 0.390 4.517 4.120 0.012 0.000 0.299 150 V C -0.819 175.350 176.094 0.124 0.000 1.034 150 V CA -0.896 61.496 62.300 0.154 0.000 0.863 150 V CB 1.365 33.247 31.823 0.098 0.000 0.999 150 V HN 0.246 nan 8.190 nan 0.000 0.423 151 I N 5.389 126.018 120.570 0.098 0.000 2.355 151 I HA 0.656 4.834 4.170 0.012 0.000 0.288 151 I C -0.009 176.131 176.117 0.039 0.000 0.999 151 I CA -0.026 61.307 61.300 0.054 0.000 1.163 151 I CB 1.311 39.351 38.000 0.066 0.000 1.316 151 I HN 0.569 nan 8.210 nan 0.000 0.454 152 R N 3.557 124.079 120.500 0.036 0.000 2.626 152 R HA 0.660 5.007 4.340 0.012 0.000 0.274 152 R C -0.275 176.049 176.300 0.040 0.000 1.031 152 R CA -0.816 55.307 56.100 0.038 0.000 0.898 152 R CB 1.725 32.055 30.300 0.051 0.000 1.222 152 R HN 0.758 nan 8.270 nan 0.000 0.455 153 G N 2.643 111.469 108.800 0.042 0.000 2.391 153 G HA2 -0.113 3.854 3.960 0.012 0.000 0.234 153 G HA3 -0.113 3.854 3.960 0.012 0.000 0.234 153 G C -0.169 174.764 174.900 0.055 0.000 1.284 153 G CA -0.272 44.857 45.100 0.047 0.000 0.873 153 G HN 0.709 nan 8.290 nan 0.000 0.549 154 N N 1.078 119.825 118.700 0.079 0.000 2.458 154 N HA -0.068 4.680 4.740 0.012 0.000 0.258 154 N C 0.523 176.076 175.510 0.070 0.000 1.219 154 N CA 0.243 53.356 53.050 0.105 0.000 0.902 154 N CB 0.312 38.913 38.487 0.190 0.000 1.076 154 N HN 0.684 nan 8.380 nan 0.000 0.455 155 N N 1.793 120.527 118.700 0.056 0.000 2.187 155 N HA 0.017 4.765 4.740 0.012 0.000 0.212 155 N C -0.925 174.588 175.510 0.005 0.000 1.152 155 N CA -0.498 52.554 53.050 0.004 0.000 0.872 155 N CB 0.443 38.929 38.487 -0.001 0.000 1.025 155 N HN 0.567 nan 8.380 nan 0.000 0.514 156 D N 0.415 120.858 120.400 0.072 0.000 2.368 156 D HA 0.215 4.862 4.640 0.012 0.000 0.240 156 D C 1.338 177.660 176.300 0.036 0.000 1.169 156 D CA 0.901 54.950 54.000 0.082 0.000 0.906 156 D CB 0.881 41.768 40.800 0.145 0.000 1.187 156 D HN 0.360 nan 8.370 nan 0.000 0.435 157 G N 0.182 108.999 108.800 0.029 0.000 2.539 157 G HA2 0.101 4.069 3.960 0.012 0.000 0.256 157 G HA3 0.101 4.069 3.960 0.012 0.000 0.256 157 G C 0.205 175.070 174.900 -0.059 0.000 1.233 157 G CA -0.145 44.951 45.100 -0.007 0.000 0.936 157 G HN 0.858 nan 8.290 nan 0.000 0.571 158 G N -1.796 106.951 108.800 -0.087 0.000 2.630 158 G HA2 0.833 4.800 3.960 0.012 0.000 0.296 158 G HA3 0.833 4.800 3.960 0.012 0.000 0.296 158 G C -0.180 174.634 174.900 -0.144 0.000 1.285 158 G CA 0.569 45.607 45.100 -0.102 0.000 0.958 158 G HN 2.247 nan 8.290 nan 0.000 0.479 159 c N -1.193 117.312 118.600 -0.159 0.000 3.080 159 c HA 0.833 5.410 4.570 0.012 0.000 0.307 159 c C -1.163 172.821 174.090 -0.176 0.000 1.311 159 c CA -1.200 55.012 56.329 -0.195 0.000 1.533 159 c CB 1.461 43.797 42.510 -0.290 0.000 1.970 159 c HN 0.599 nan 8.230 nan 0.000 0.467 160 D N -0.077 120.228 120.400 -0.158 0.000 2.425 160 D HA 0.735 5.383 4.640 0.012 0.000 0.240 160 D C 0.167 176.417 176.300 -0.083 0.000 1.080 160 D CA 1.097 55.044 54.000 -0.089 0.000 0.836 160 D CB 1.541 42.327 40.800 -0.023 0.000 1.125 160 D HN 1.368 nan 8.370 nan 0.000 0.525 161 G N 1.444 110.216 108.800 -0.046 0.000 2.350 161 G HA2 0.063 4.031 3.960 0.012 0.000 0.305 161 G HA3 0.063 4.031 3.960 0.012 0.000 0.305 161 G C -1.832 173.166 174.900 0.163 0.000 1.479 161 G CA -1.178 44.008 45.100 0.143 0.000 0.949 161 G HN 0.256 nan 8.290 nan 0.000 0.651 162 Y N 1.578 122.079 120.300 0.334 0.000 2.637 162 Y HA 0.454 5.011 4.550 0.012 0.000 0.350 162 Y C 1.402 177.539 175.900 0.396 0.000 1.069 162 Y CA 1.058 59.325 58.100 0.278 0.000 1.397 162 Y CB 0.372 38.991 38.460 0.265 0.000 1.163 162 Y HN 1.021 nan 8.280 nan 0.000 0.527 163 R N 2.506 122.828 120.500 -0.297 0.000 3.854 163 R HA -0.240 4.107 4.340 0.012 0.000 0.352 163 R C 1.110 177.297 176.300 -0.188 0.000 1.156 163 R CA 0.981 56.958 56.100 -0.205 0.000 0.917 163 R CB -2.240 27.966 30.300 -0.157 0.000 1.471 163 R HN 0.913 nan 8.270 nan 0.000 0.521 164 c N -2.959 115.220 118.600 -0.702 0.000 2.409 164 c HA 0.125 4.703 4.570 0.012 0.000 0.284 164 c C 2.285 175.939 174.090 -0.726 0.000 1.354 164 c CA 0.648 56.074 56.329 -1.505 0.000 1.787 164 c CB -1.167 40.567 42.510 -1.293 0.000 1.900 164 c HN 0.656 nan 8.230 nan 0.000 0.520 165 G N -0.249 108.333 108.800 -0.362 0.000 2.920 165 G HA2 0.099 4.066 3.960 0.012 0.000 0.208 165 G HA3 0.099 4.066 3.960 0.012 0.000 0.208 165 G C 0.131 174.996 174.900 -0.058 0.000 1.159 165 G CA 0.262 45.254 45.100 -0.179 0.000 0.784 165 G HN 0.559 nan 8.290 nan 0.000 0.535 166 D N 1.624 122.032 120.400 0.014 0.000 2.767 166 D HA 0.186 4.833 4.640 0.012 0.000 0.241 166 D C 0.171 176.644 176.300 0.289 0.000 1.187 166 D CA -0.050 54.071 54.000 0.203 0.000 0.999 166 D CB 0.543 41.557 40.800 0.357 0.000 1.042 166 D HN -0.000 nan 8.370 nan 0.000 0.510 167 K N 0.766 121.269 120.400 0.171 0.000 2.416 167 K HA 0.114 4.442 4.320 0.012 0.000 0.283 167 K C 0.565 177.262 176.600 0.162 0.000 1.037 167 K CA -0.060 56.336 56.287 0.182 0.000 0.995 167 K CB 0.540 33.100 32.500 0.101 0.000 0.938 167 K HN 0.076 nan 8.250 nan 0.000 0.475 168 T N 1.880 116.523 114.554 0.149 0.000 2.928 168 T HA 0.185 4.542 4.350 0.012 0.000 0.305 168 T C 0.058 174.785 174.700 0.045 0.000 1.035 168 T CA -0.082 62.076 62.100 0.096 0.000 1.145 168 T CB 0.484 69.382 68.868 0.049 0.000 0.963 168 T HN 0.558 nan 8.240 nan 0.000 0.545 169 A N 4.606 127.447 122.820 0.035 0.000 2.288 169 A HA 0.632 4.959 4.320 0.012 0.000 0.320 169 A C -0.101 177.477 177.584 -0.010 0.000 1.217 169 A CA -0.763 51.290 52.037 0.027 0.000 0.840 169 A CB 0.428 19.461 19.000 0.055 0.000 1.179 169 A HN 0.740 nan 8.150 nan 0.000 0.504 170 I N 2.647 123.218 120.570 0.000 0.000 2.297 170 I HA 0.243 4.421 4.170 0.012 0.000 0.291 170 I C 0.010 176.179 176.117 0.087 0.000 1.033 170 I CA -0.002 61.305 61.300 0.011 0.000 1.253 170 I CB 0.563 38.558 38.000 -0.009 0.000 1.396 170 I HN 0.627 nan 8.210 nan 0.000 0.476 171 K N 5.265 125.725 120.400 0.099 0.000 2.182 171 K HA 0.648 4.975 4.320 0.012 0.000 0.262 171 K C -0.866 175.839 176.600 0.175 0.000 0.957 171 K CA -0.691 55.676 56.287 0.133 0.000 0.842 171 K CB 2.743 35.299 32.500 0.094 0.000 1.099 171 K HN 0.282 nan 8.250 nan 0.000 0.438 172 V N 2.618 122.663 119.914 0.217 0.000 2.378 172 V HA 0.369 4.496 4.120 0.012 0.000 0.288 172 V C -0.247 175.956 176.094 0.182 0.000 1.016 172 V CA -0.469 61.942 62.300 0.185 0.000 0.840 172 V CB 0.923 32.835 31.823 0.149 0.000 0.994 172 V HN 1.011 nan 8.190 nan 0.000 0.431 173 S N 2.904 118.628 115.700 0.039 0.000 2.776 173 S HA 0.614 5.092 4.470 0.012 0.000 0.292 173 S C -0.066 174.509 174.600 -0.043 0.000 1.187 173 S CA -0.655 57.591 58.200 0.077 0.000 0.834 173 S CB 1.295 64.543 63.200 0.080 0.000 1.199 173 S HN 0.783 nan 8.310 nan 0.000 0.514 174 N N -0.187 118.554 118.700 0.068 0.000 2.705 174 N HA -0.149 4.599 4.740 0.012 0.000 0.255 174 N C -1.264 174.235 175.510 -0.019 0.000 1.008 174 N CA 0.317 53.389 53.050 0.036 0.000 0.742 174 N CB -1.806 36.675 38.487 -0.010 0.000 0.906 174 N HN 0.539 nan 8.380 nan 0.000 0.541 175 F N 0.231 120.186 119.950 0.008 0.000 2.529 175 F HA 0.416 4.950 4.527 0.013 0.000 0.365 175 F C 1.338 176.908 175.800 -0.382 0.000 1.102 175 F CA 0.617 58.527 58.000 -0.150 0.000 1.271 175 F CB 0.755 39.685 39.000 -0.116 0.000 1.120 175 F HN 0.261 nan 8.300 nan 0.000 0.579 176 A N 3.550 126.135 122.820 -0.392 0.000 2.454 176 A HA 0.824 5.152 4.320 0.012 0.000 0.302 176 A C -2.018 175.209 177.584 -0.595 0.000 1.079 176 A CA -0.617 51.183 52.037 -0.395 0.000 0.731 176 A CB 0.970 19.894 19.000 -0.126 0.000 1.299 176 A HN 0.633 nan 8.150 nan 0.000 0.413 177 Y N 1.117 121.500 120.300 0.139 0.000 2.322 177 Y HA 0.407 4.964 4.550 0.013 0.000 0.324 177 Y C 0.022 175.964 175.900 0.070 0.000 1.027 177 Y CA -0.802 57.363 58.100 0.108 0.000 1.179 177 Y CB 1.771 40.294 38.460 0.105 0.000 1.136 177 Y HN 0.723 nan 8.280 nan 0.000 0.449 178 N N 4.378 123.171 118.700 0.155 0.000 2.444 178 N HA 0.281 5.029 4.740 0.012 0.000 0.262 178 N C -1.292 174.237 175.510 0.031 0.000 0.974 178 N CA -0.491 52.611 53.050 0.086 0.000 0.933 178 N CB 1.181 39.700 38.487 0.055 0.000 1.137 178 N HN 0.783 nan 8.380 nan 0.000 0.498 179 L N 3.242 124.452 121.223 -0.021 0.000 2.410 179 L HA 0.115 4.463 4.340 0.012 0.000 0.273 179 L C -0.063 176.717 176.870 -0.151 0.000 1.144 179 L CA -0.137 54.612 54.840 -0.151 0.000 0.863 179 L CB 0.418 42.255 42.059 -0.369 0.000 1.140 179 L HN 0.526 nan 8.230 nan 0.000 0.463 180 D N 7.234 127.563 120.400 -0.118 0.000 2.380 180 D HA 0.226 4.874 4.640 0.012 0.000 0.230 180 D C -1.661 174.548 176.300 -0.152 0.000 1.154 180 D CA -2.327 51.603 54.000 -0.117 0.000 0.859 180 D CB 1.307 42.079 40.800 -0.047 0.000 1.045 180 D HN 0.287 nan 8.370 nan 0.000 0.495 181 P HA -0.131 nan 4.420 nan 0.000 0.218 181 P C 0.430 177.656 177.300 -0.125 0.000 1.148 181 P CA 0.850 63.594 63.100 -0.594 0.000 0.822 181 P CB 0.400 31.307 31.700 -1.321 0.000 0.784 182 D N -0.481 119.848 120.400 -0.118 0.000 2.371 182 D HA -0.061 4.587 4.640 0.012 0.000 0.221 182 D C 1.752 178.041 176.300 -0.017 0.000 0.986 182 D CA 0.922 54.888 54.000 -0.058 0.000 0.899 182 D CB -0.383 40.377 40.800 -0.066 0.000 0.902 182 D HN 0.302 nan 8.370 nan 0.000 0.530 183 S N -0.303 115.409 115.700 0.019 0.000 2.593 183 S HA -0.017 4.461 4.470 0.012 0.000 0.217 183 S C 0.647 175.192 174.600 -0.091 0.000 0.966 183 S CA -0.696 57.498 58.200 -0.010 0.000 0.914 183 S CB -0.602 62.615 63.200 0.028 0.000 0.776 183 S HN 0.104 nan 8.310 nan 0.000 0.523 184 F N 4.288 124.044 119.950 -0.323 0.000 2.629 184 F HA 0.290 4.825 4.527 0.013 0.000 0.377 184 F C 0.214 175.758 175.800 -0.427 0.000 1.101 184 F CA -0.026 57.569 58.000 -0.676 0.000 1.301 184 F CB 0.367 38.962 39.000 -0.675 0.000 1.062 184 F HN 0.383 nan 8.300 nan 0.000 0.583 185 K N 4.050 123.637 120.400 -1.355 0.000 2.556 185 K HA 0.632 4.960 4.320 0.012 0.000 0.274 185 K C -2.037 173.885 176.600 -1.130 0.000 0.966 185 K CA -1.025 54.569 56.287 -1.155 0.000 0.865 185 K CB 2.122 34.271 32.500 -0.585 0.000 1.444 185 K HN 0.826 nan 8.250 nan 0.000 0.433 186 H N -1.342 117.282 119.070 -0.743 0.000 3.008 186 H HA 0.658 5.221 4.556 0.012 0.000 0.354 186 H C -0.203 175.016 175.328 -0.182 0.000 1.252 186 H CA -0.837 54.982 56.048 -0.382 0.000 1.117 186 H CB 1.408 30.868 29.762 -0.502 0.000 1.857 186 H HN 0.855 nan 8.280 nan 0.000 0.547 187 G N -0.512 108.392 108.800 0.174 0.000 2.574 187 G HA2 0.185 4.153 3.960 0.012 0.000 0.248 187 G HA3 0.185 4.153 3.960 0.012 0.000 0.248 187 G C -0.716 174.343 174.900 0.266 0.000 1.422 187 G CA -0.793 44.391 45.100 0.141 0.000 1.051 187 G HN 0.748 nan 8.290 nan 0.000 0.560 188 D N 0.218 120.727 120.400 0.182 0.000 2.450 188 D HA 0.078 4.726 4.640 0.012 0.000 0.247 188 D C 0.466 176.900 176.300 0.223 0.000 1.162 188 D CA 0.114 54.218 54.000 0.174 0.000 0.879 188 D CB 1.539 42.408 40.800 0.116 0.000 1.163 188 D HN -0.061 nan 8.370 nan 0.000 0.472 189 V N 4.144 124.177 119.914 0.198 0.000 2.180 189 V HA -0.094 4.034 4.120 0.012 0.000 0.238 189 V C 1.835 178.041 176.094 0.187 0.000 1.337 189 V CA 0.354 62.784 62.300 0.215 0.000 1.338 189 V CB -0.878 31.018 31.823 0.121 0.000 1.431 189 V HN 0.638 nan 8.190 nan 0.000 0.498 190 T N 1.687 116.357 114.554 0.194 0.000 2.771 190 T HA -0.293 4.064 4.350 0.012 0.000 0.262 190 T C 0.806 175.569 174.700 0.105 0.000 1.027 190 T CA 2.108 64.289 62.100 0.134 0.000 1.159 190 T CB -0.070 68.872 68.868 0.125 0.000 0.844 190 T HN 0.769 nan 8.240 nan 0.000 0.478 191 Q N -0.633 119.237 119.800 0.117 0.000 2.352 191 Q HA 0.509 4.857 4.340 0.012 0.000 0.270 191 Q C -1.930 174.138 176.000 0.113 0.000 1.006 191 Q CA -0.436 55.423 55.803 0.092 0.000 0.880 191 Q CB 2.148 30.923 28.738 0.062 0.000 1.392 191 Q HN 0.147 nan 8.270 nan 0.000 0.401 192 S N 2.364 118.123 115.700 0.099 0.000 2.570 192 S HA 0.824 5.301 4.470 0.012 0.000 0.270 192 S C -2.293 172.361 174.600 0.089 0.000 1.149 192 S CA -0.030 58.233 58.200 0.106 0.000 0.837 192 S CB 1.632 64.898 63.200 0.110 0.000 1.124 192 S HN 0.873 nan 8.310 nan 0.000 0.465 193 D N 0.850 121.308 120.400 0.097 0.000 3.020 193 D HA 0.199 4.846 4.640 0.012 0.000 0.268 193 D C -1.257 175.115 176.300 0.120 0.000 1.078 193 D CA -0.637 53.419 54.000 0.094 0.000 0.725 193 D CB 0.458 41.306 40.800 0.081 0.000 1.639 193 D HN 0.453 nan 8.370 nan 0.000 0.455 194 R N 1.369 121.941 120.500 0.121 0.000 2.468 194 R HA 0.352 4.699 4.340 0.012 0.000 0.302 194 R C -1.313 175.087 176.300 0.167 0.000 1.041 194 R CA -0.491 55.704 56.100 0.160 0.000 0.899 194 R CB 1.343 31.723 30.300 0.134 0.000 1.167 194 R HN 0.611 nan 8.270 nan 0.000 0.483 195 Q N 4.437 124.343 119.800 0.177 0.000 2.307 195 Q HA 0.218 4.565 4.340 0.012 0.000 0.262 195 Q C -1.013 175.085 176.000 0.163 0.000 0.961 195 Q CA -0.905 54.989 55.803 0.152 0.000 0.882 195 Q CB 1.544 30.335 28.738 0.089 0.000 1.264 195 Q HN 0.535 nan 8.270 nan 0.000 0.446 196 L N 5.912 127.198 121.223 0.104 0.000 2.385 196 L HA 0.058 4.406 4.340 0.012 0.000 0.281 196 L C 0.428 177.214 176.870 -0.141 0.000 1.106 196 L CA 0.460 55.209 54.840 -0.152 0.000 0.856 196 L CB 1.006 42.969 42.059 -0.160 0.000 1.186 196 L HN 0.660 nan 8.230 nan 0.000 0.453 197 V N 1.786 121.590 119.914 -0.184 0.000 2.992 197 V HA 0.312 4.440 4.120 0.012 0.000 0.250 197 V C 0.690 176.701 176.094 -0.139 0.000 1.090 197 V CA 0.553 62.791 62.300 -0.103 0.000 1.101 197 V CB -0.878 30.933 31.823 -0.020 0.000 0.743 197 V HN 0.818 nan 8.190 nan 0.000 0.468 198 K N -0.501 119.760 120.400 -0.231 0.000 2.587 198 K HA 0.490 4.817 4.320 0.012 0.000 0.276 198 K C -1.596 174.834 176.600 -0.283 0.000 0.956 198 K CA -0.286 55.868 56.287 -0.223 0.000 0.857 198 K CB 2.282 34.657 32.500 -0.208 0.000 1.431 198 K HN 0.113 nan 8.250 nan 0.000 0.420 199 T N 1.908 116.330 114.554 -0.220 0.000 2.791 199 T HA 0.307 4.665 4.350 0.012 0.000 0.288 199 T C -0.941 173.645 174.700 -0.189 0.000 0.999 199 T CA -0.603 61.367 62.100 -0.217 0.000 0.952 199 T CB 1.293 70.055 68.868 -0.175 0.000 0.938 199 T HN 0.271 nan 8.240 nan 0.000 0.444 200 V N 5.169 124.963 119.914 -0.200 0.000 2.389 200 V HA 0.381 4.508 4.120 0.012 0.000 0.264 200 V C 0.440 176.438 176.094 -0.160 0.000 1.049 200 V CA -0.458 61.740 62.300 -0.169 0.000 0.932 200 V CB 0.489 32.210 31.823 -0.171 0.000 1.011 200 V HN 0.770 nan 8.190 nan 0.000 0.475 201 V N 3.122 122.939 119.914 -0.161 0.000 2.715 201 V HA 1.143 5.270 4.120 0.012 0.000 0.310 201 V C 0.190 176.145 176.094 -0.230 0.000 1.054 201 V CA 0.174 62.347 62.300 -0.212 0.000 0.928 201 V CB 1.524 33.208 31.823 -0.232 0.000 1.007 201 V HN 0.915 nan 8.190 nan 0.000 0.437 202 G N 1.984 110.576 108.800 -0.347 0.000 2.578 202 G HA2 0.613 4.580 3.960 0.012 0.000 0.302 202 G HA3 0.613 4.580 3.960 0.012 0.000 0.302 202 G C -2.442 172.117 174.900 -0.568 0.000 1.243 202 G CA -0.704 44.198 45.100 -0.329 0.000 0.843 202 G HN 0.842 nan 8.290 nan 0.000 0.486 203 W N -0.552 120.737 121.300 -0.019 0.000 3.033 203 W HA 0.715 5.383 4.660 0.012 0.000 0.336 203 W C -0.117 176.390 176.519 -0.020 0.000 1.173 203 W CA -0.653 56.681 57.345 -0.018 0.000 1.185 203 W CB 2.576 32.025 29.460 -0.019 0.000 1.425 203 W HN 0.787 nan 8.180 nan 0.000 0.536 204 A N 2.085 125.059 122.820 0.258 0.000 2.287 204 A HA 0.779 5.106 4.320 0.012 0.000 0.317 204 A C -0.979 176.679 177.584 0.122 0.000 1.220 204 A CA -0.752 51.365 52.037 0.134 0.000 0.835 204 A CB 0.685 19.735 19.000 0.083 0.000 1.180 204 A HN 0.971 nan 8.150 nan 0.000 0.500 205 V N 1.000 120.946 119.914 0.054 0.000 2.495 205 V HA 0.695 4.822 4.120 0.012 0.000 0.298 205 V C -0.575 175.502 176.094 -0.029 0.000 1.031 205 V CA -0.861 61.445 62.300 0.009 0.000 0.871 205 V CB 1.750 33.558 31.823 -0.026 0.000 0.988 205 V HN 0.780 nan 8.190 nan 0.000 0.432 206 N N 3.212 121.897 118.700 -0.025 0.000 2.699 206 N HA 0.264 5.012 4.740 0.012 0.000 0.232 206 N C -0.351 175.138 175.510 -0.036 0.000 1.027 206 N CA -0.164 52.865 53.050 -0.035 0.000 0.920 206 N CB 1.028 39.508 38.487 -0.012 0.000 1.148 206 N HN 0.833 nan 8.380 nan 0.000 0.509 207 D N 1.593 121.966 120.400 -0.046 0.000 3.085 207 D HA 0.097 4.745 4.640 0.012 0.000 0.243 207 D C -0.643 175.639 176.300 -0.030 0.000 1.232 207 D CA 0.101 54.077 54.000 -0.040 0.000 0.913 207 D CB -0.310 40.462 40.800 -0.045 0.000 1.108 207 D HN 0.544 nan 8.370 nan 0.000 0.468 208 S N -1.137 114.550 115.700 -0.022 0.000 2.661 208 S HA 0.365 4.842 4.470 0.012 0.000 0.285 208 S C 0.324 174.921 174.600 -0.005 0.000 1.138 208 S CA -0.822 57.371 58.200 -0.011 0.000 0.855 208 S CB 1.786 64.984 63.200 -0.004 0.000 1.136 208 S HN -0.131 nan 8.310 nan 0.000 0.484 209 D N 0.891 121.291 120.400 -0.000 0.000 2.328 209 D HA 0.219 4.866 4.640 0.012 0.000 0.226 209 D C -0.245 176.059 176.300 0.007 0.000 1.066 209 D CA 0.651 54.652 54.000 0.002 0.000 0.861 209 D CB 0.300 41.101 40.800 0.001 0.000 0.912 209 D HN 0.504 nan 8.370 nan 0.000 0.521 210 T N 1.276 115.837 114.554 0.012 0.000 2.861 210 T HA 0.361 4.719 4.350 0.012 0.000 0.287 210 T C -2.673 172.041 174.700 0.024 0.000 1.003 210 T CA -1.548 60.563 62.100 0.019 0.000 0.977 210 T CB 2.691 71.573 68.868 0.024 0.000 0.996 210 T HN -0.253 nan 8.240 nan 0.000 0.448 211 P HA 0.210 nan 4.420 nan 0.000 0.265 211 P C -0.863 176.465 177.300 0.047 0.000 1.193 211 P CA -0.233 62.886 63.100 0.032 0.000 0.765 211 P CB 0.442 32.160 31.700 0.029 0.000 0.823 212 Q N 1.770 121.604 119.800 0.056 0.000 2.347 212 Q HA 0.418 4.766 4.340 0.012 0.000 0.262 212 Q C -0.225 175.839 176.000 0.106 0.000 0.980 212 Q CA 0.160 56.019 55.803 0.093 0.000 0.867 212 Q CB 0.533 29.319 28.738 0.080 0.000 1.242 212 Q HN 0.274 nan 8.270 nan 0.000 0.453 213 S N 1.707 117.474 115.700 0.112 0.000 2.733 213 S HA 0.251 4.728 4.470 0.012 0.000 0.247 213 S C 0.796 175.447 174.600 0.084 0.000 1.043 213 S CA 0.123 58.376 58.200 0.088 0.000 1.066 213 S CB 1.143 64.375 63.200 0.053 0.000 1.045 213 S HN 0.671 nan 8.310 nan 0.000 0.586 214 G N 0.659 109.526 108.800 0.112 0.000 3.523 214 G HA2 0.363 4.330 3.960 0.012 0.000 0.270 214 G HA3 0.363 4.330 3.960 0.012 0.000 0.270 214 G C -0.508 174.264 174.900 -0.212 0.000 1.134 214 G CA -0.010 45.068 45.100 -0.037 0.000 0.825 214 G HN 0.335 nan 8.290 nan 0.000 0.534 215 Y N 0.622 120.932 120.300 0.017 0.000 2.350 215 Y HA 0.337 4.895 4.550 0.013 0.000 0.338 215 Y C -0.494 175.418 175.900 0.019 0.000 0.961 215 Y CA -1.364 56.746 58.100 0.018 0.000 1.100 215 Y CB 1.762 40.233 38.460 0.020 0.000 1.179 215 Y HN -0.031 nan 8.280 nan 0.000 0.454 216 D N 2.630 123.098 120.400 0.115 0.000 2.308 216 D HA 0.284 4.932 4.640 0.012 0.000 0.251 216 D C -0.718 175.645 176.300 0.105 0.000 1.127 216 D CA 0.042 54.092 54.000 0.084 0.000 0.876 216 D CB 1.971 42.799 40.800 0.046 0.000 1.176 216 D HN 0.160 nan 8.370 nan 0.000 0.446 217 V N 2.517 122.480 119.914 0.081 0.000 2.347 217 V HA 0.413 4.541 4.120 0.012 0.000 0.280 217 V C 0.522 176.646 176.094 0.051 0.000 1.021 217 V CA -0.417 61.924 62.300 0.067 0.000 0.847 217 V CB 1.389 33.245 31.823 0.055 0.000 0.990 217 V HN 0.682 nan 8.190 nan 0.000 0.444 218 T N 4.016 118.599 114.554 0.048 0.000 2.893 218 T HA 0.699 5.056 4.350 0.012 0.000 0.293 218 T C -1.106 173.616 174.700 0.036 0.000 1.027 218 T CA -0.657 61.468 62.100 0.041 0.000 0.988 218 T CB 1.670 70.563 68.868 0.042 0.000 1.043 218 T HN 0.439 nan 8.240 nan 0.000 0.461 219 L N 4.412 125.657 121.223 0.036 0.000 2.307 219 L HA 0.789 5.137 4.340 0.012 0.000 0.282 219 L C 0.158 177.055 176.870 0.046 0.000 1.051 219 L CA -0.283 54.578 54.840 0.035 0.000 0.804 219 L CB 0.689 42.767 42.059 0.032 0.000 1.197 219 L HN 0.950 nan 8.230 nan 0.000 0.431 220 R N 3.502 124.030 120.500 0.047 0.000 2.817 220 R HA 0.995 5.343 4.340 0.012 0.000 0.268 220 R C -0.636 175.701 176.300 0.063 0.000 1.027 220 R CA -0.418 55.714 56.100 0.054 0.000 0.928 220 R CB 1.590 31.917 30.300 0.045 0.000 1.228 220 R HN 0.871 nan 8.270 nan 0.000 0.469 221 G N 0.474 109.316 108.800 0.069 0.000 2.332 221 G HA2 0.235 4.202 3.960 0.012 0.000 0.265 221 G HA3 0.235 4.202 3.960 0.012 0.000 0.265 221 G C -2.145 172.806 174.900 0.084 0.000 1.329 221 G CA -0.212 44.935 45.100 0.079 0.000 0.949 221 G HN 1.029 nan 8.290 nan 0.000 0.476 222 D N -1.717 118.737 120.400 0.090 0.000 2.717 222 D HA 0.642 5.289 4.640 0.012 0.000 0.223 222 D C 0.043 176.356 176.300 0.022 0.000 1.240 222 D CA 0.217 54.254 54.000 0.061 0.000 0.801 222 D CB 1.701 42.522 40.800 0.035 0.000 1.556 222 D HN 0.858 nan 8.370 nan 0.000 0.462 223 T N -1.520 113.023 114.554 -0.019 0.000 2.804 223 T HA 0.900 5.257 4.350 0.012 0.000 0.272 223 T C -0.652 173.998 174.700 -0.084 0.000 0.986 223 T CA -0.788 61.221 62.100 -0.152 0.000 0.999 223 T CB 1.386 70.095 68.868 -0.266 0.000 1.307 223 T HN 1.099 nan 8.240 nan 0.000 0.586 224 A N 0.302 123.059 122.820 -0.105 0.000 2.455 224 A HA 0.679 5.006 4.320 0.012 0.000 0.300 224 A C -0.341 177.237 177.584 -0.010 0.000 1.040 224 A CA -0.805 51.209 52.037 -0.038 0.000 0.697 224 A CB 1.535 20.510 19.000 -0.041 0.000 1.265 224 A HN 0.809 nan 8.150 nan 0.000 0.407 225 T N 2.116 116.695 114.554 0.042 0.000 2.749 225 T HA 0.383 4.740 4.350 0.012 0.000 0.287 225 T C -0.145 174.647 174.700 0.153 0.000 0.970 225 T CA -0.058 62.087 62.100 0.075 0.000 0.980 225 T CB 0.345 69.241 68.868 0.047 0.000 0.924 225 T HN 0.638 nan 8.240 nan 0.000 0.456 226 N N 4.154 122.909 118.700 0.092 0.000 2.437 226 N HA 0.487 5.234 4.740 0.012 0.000 0.259 226 N C -0.919 174.626 175.510 0.059 0.000 0.983 226 N CA -0.791 52.283 53.050 0.040 0.000 0.937 226 N CB 0.820 39.280 38.487 -0.046 0.000 1.122 226 N HN 0.644 nan 8.380 nan 0.000 0.499 227 W N 1.967 123.123 121.300 -0.239 0.000 3.032 227 W HA 0.733 5.401 4.660 0.012 0.000 0.341 227 W C -1.405 174.898 176.519 -0.360 0.000 1.202 227 W CA -1.164 55.954 57.345 -0.378 0.000 1.132 227 W CB 0.223 29.426 29.460 -0.428 0.000 1.465 227 W HN 0.513 nan 8.180 nan 0.000 0.576 228 S N 0.764 116.241 115.700 -0.372 0.000 2.550 228 S HA 0.708 5.185 4.470 0.012 0.000 0.270 228 S C -1.321 173.135 174.600 -0.240 0.000 1.145 228 S CA -1.018 56.924 58.200 -0.431 0.000 0.852 228 S CB 2.710 65.717 63.200 -0.322 0.000 1.119 228 S HN 0.747 nan 8.310 nan 0.000 0.465 229 K N 0.346 120.652 120.400 -0.157 0.000 2.513 229 K HA 0.645 4.972 4.320 0.012 0.000 0.251 229 K C -0.658 176.003 176.600 0.102 0.000 0.939 229 K CA -0.478 55.854 56.287 0.076 0.000 0.793 229 K CB 1.945 34.510 32.500 0.108 0.000 1.241 229 K HN 0.861 nan 8.250 nan 0.000 0.431 230 T N 0.060 114.772 114.554 0.262 0.000 2.936 230 T HA 0.465 4.823 4.350 0.012 0.000 0.282 230 T C -0.488 174.426 174.700 0.357 0.000 1.003 230 T CA -0.874 61.350 62.100 0.207 0.000 1.005 230 T CB 0.685 69.634 68.868 0.135 0.000 1.097 230 T HN 0.708 nan 8.240 nan 0.000 0.532 231 N N 0.328 119.175 118.700 0.246 0.000 2.448 231 N HA 0.357 5.104 4.740 0.012 0.000 0.279 231 N C 0.506 176.097 175.510 0.137 0.000 1.025 231 N CA -0.782 52.446 53.050 0.296 0.000 0.898 231 N CB 1.803 40.484 38.487 0.323 0.000 1.303 231 N HN 0.605 nan 8.380 nan 0.000 0.495 232 T N 0.386 114.988 114.554 0.080 0.000 2.746 232 T HA -0.099 4.259 4.350 0.012 0.000 0.267 232 T C 0.051 174.559 174.700 -0.320 0.000 1.039 232 T CA 1.639 63.648 62.100 -0.151 0.000 1.142 232 T CB -0.180 68.567 68.868 -0.201 0.000 0.866 232 T HN 0.414 nan 8.240 nan 0.000 0.444 233 Y N -1.151 119.190 120.300 0.069 0.000 2.730 233 Y HA 0.613 5.171 4.550 0.012 0.000 0.325 233 Y C 1.633 177.568 175.900 0.058 0.000 1.132 233 Y CA -1.069 57.058 58.100 0.045 0.000 1.206 233 Y CB 0.716 39.188 38.460 0.020 0.000 1.390 233 Y HN -0.082 nan 8.280 nan 0.000 0.555 234 G N -0.327 108.608 108.800 0.225 0.000 2.838 234 G HA2 -0.064 3.904 3.960 0.012 0.000 0.210 234 G HA3 -0.064 3.904 3.960 0.012 0.000 0.210 234 G C 1.253 176.205 174.900 0.087 0.000 1.153 234 G CA 0.158 45.335 45.100 0.129 0.000 0.778 234 G HN 0.496 nan 8.290 nan 0.000 0.539 235 L N 2.272 123.524 121.223 0.048 0.000 2.127 235 L HA -0.095 4.252 4.340 0.012 0.000 0.211 235 L C 2.948 179.808 176.870 -0.016 0.000 1.089 235 L CA 2.274 57.064 54.840 -0.084 0.000 0.757 235 L CB -0.493 41.445 42.059 -0.202 0.000 0.899 235 L HN 0.284 nan 8.230 nan 0.000 0.434 236 S N -1.464 114.307 115.700 0.119 0.000 2.440 236 S HA -0.263 4.214 4.470 0.012 0.000 0.240 236 S C 1.719 176.475 174.600 0.259 0.000 1.014 236 S CA 1.389 59.745 58.200 0.260 0.000 0.980 236 S CB -0.773 62.704 63.200 0.461 0.000 0.775 236 S HN 0.680 nan 8.310 nan 0.000 0.499 237 E N 1.037 121.338 120.200 0.169 0.000 2.153 237 E HA -0.061 4.297 4.350 0.012 0.000 0.194 237 E C 1.755 178.451 176.600 0.161 0.000 0.988 237 E CA 1.081 57.571 56.400 0.149 0.000 0.811 237 E CB -0.031 29.733 29.700 0.106 0.000 0.746 237 E HN 0.535 nan 8.360 nan 0.000 0.466 238 K N -0.278 120.215 120.400 0.156 0.000 2.355 238 K HA 0.130 4.457 4.320 0.012 0.000 0.198 238 K C -0.362 176.415 176.600 0.295 0.000 1.039 238 K CA -0.125 56.295 56.287 0.223 0.000 1.075 238 K CB 1.241 33.898 32.500 0.262 0.000 0.870 238 K HN -0.141 nan 8.250 nan 0.000 0.540 239 V N 2.224 122.281 119.914 0.237 0.000 2.614 239 V HA 0.157 4.285 4.120 0.012 0.000 0.291 239 V C 0.354 176.610 176.094 0.270 0.000 1.049 239 V CA -0.010 62.435 62.300 0.241 0.000 1.038 239 V CB 1.091 32.982 31.823 0.113 0.000 0.980 239 V HN 0.375 nan 8.190 nan 0.000 0.481 240 T N 0.747 115.439 114.554 0.229 0.000 2.812 240 T HA 0.696 5.054 4.350 0.012 0.000 0.294 240 T C -0.560 174.254 174.700 0.189 0.000 1.159 240 T CA -0.828 61.411 62.100 0.232 0.000 1.008 240 T CB 2.038 71.017 68.868 0.186 0.000 1.289 240 T HN 0.580 nan 8.240 nan 0.000 0.514 241 T N -0.053 114.629 114.554 0.214 0.000 2.863 241 T HA 0.489 4.846 4.350 0.012 0.000 0.285 241 T C 0.860 175.651 174.700 0.152 0.000 1.009 241 T CA -1.041 61.170 62.100 0.184 0.000 0.989 241 T CB 2.583 71.642 68.868 0.319 0.000 1.004 241 T HN 0.742 nan 8.240 nan 0.000 0.455 242 K N 1.156 121.621 120.400 0.108 0.000 2.097 242 K HA -0.000 4.327 4.320 0.012 0.000 0.205 242 K C 0.156 176.815 176.600 0.098 0.000 1.050 242 K CA 0.954 57.294 56.287 0.088 0.000 0.938 242 K CB 0.157 32.693 32.500 0.059 0.000 0.718 242 K HN 0.525 nan 8.250 nan 0.000 0.442 243 N N 1.098 119.872 118.700 0.123 0.000 2.225 243 N HA 0.045 4.792 4.740 0.012 0.000 0.298 243 N C -1.407 174.226 175.510 0.206 0.000 1.076 243 N CA -0.575 52.553 53.050 0.130 0.000 0.792 243 N CB 1.841 40.388 38.487 0.100 0.000 1.498 243 N HN 0.084 nan 8.380 nan 0.000 0.474 244 K N 1.009 121.500 120.400 0.152 0.000 2.414 244 K HA 0.178 4.505 4.320 0.012 0.000 0.272 244 K C -0.874 175.856 176.600 0.217 0.000 0.993 244 K CA 0.345 56.709 56.287 0.129 0.000 0.964 244 K CB 0.182 32.713 32.500 0.051 0.000 0.925 244 K HN 0.512 nan 8.250 nan 0.000 0.487 245 F N -1.247 118.716 119.950 0.021 0.000 2.662 245 F HA 0.502 5.036 4.527 0.011 0.000 0.312 245 F C -1.265 174.528 175.800 -0.012 0.000 1.113 245 F CA -1.426 56.572 58.000 -0.003 0.000 0.951 245 F CB 1.184 40.173 39.000 -0.018 0.000 1.344 245 F HN 0.208 nan 8.300 nan 0.000 0.462 246 K N 2.252 122.730 120.400 0.129 0.000 2.201 246 K HA 0.057 4.384 4.320 0.012 0.000 0.278 246 K C -0.505 176.128 176.600 0.056 0.000 1.027 246 K CA -0.298 55.993 56.287 0.008 0.000 0.909 246 K CB 1.211 33.715 32.500 0.008 0.000 1.062 246 K HN 0.844 nan 8.250 nan 0.000 0.465 247 W N 6.442 127.593 121.300 -0.249 0.000 2.343 247 W HA -0.030 4.637 4.660 0.012 0.000 0.337 247 W C -1.945 174.430 176.519 -0.239 0.000 1.320 247 W CA -0.687 56.499 57.345 -0.266 0.000 1.290 247 W CB 0.249 29.419 29.460 -0.482 0.000 1.206 247 W HN 0.371 nan 8.180 nan 0.000 0.565 248 P HA -0.040 nan 4.420 nan 0.000 0.269 248 P C -0.633 176.504 177.300 -0.272 0.000 1.215 248 P CA -0.225 62.541 63.100 -0.556 0.000 0.780 248 P CB 0.842 31.871 31.700 -1.119 0.000 0.898 249 L N 3.754 124.895 121.223 -0.136 0.000 2.313 249 L HA 0.258 4.606 4.340 0.012 0.000 0.282 249 L C -0.726 176.144 176.870 -0.001 0.000 1.092 249 L CA -0.127 54.691 54.840 -0.036 0.000 0.831 249 L CB 0.530 42.566 42.059 -0.037 0.000 1.159 249 L HN 0.067 nan 8.230 nan 0.000 0.442 250 V N 6.097 126.043 119.914 0.054 0.000 2.487 250 V HA 0.900 5.028 4.120 0.012 0.000 0.298 250 V C 0.574 176.701 176.094 0.054 0.000 1.028 250 V CA 0.164 62.482 62.300 0.030 0.000 0.860 250 V CB 0.613 32.352 31.823 -0.139 0.000 0.991 250 V HN 1.188 nan 8.190 nan 0.000 0.427 251 G N 5.022 113.844 108.800 0.036 0.000 2.681 251 G HA2 -0.123 3.844 3.960 0.012 0.000 0.220 251 G HA3 -0.123 3.844 3.960 0.012 0.000 0.220 251 G C -0.260 174.655 174.900 0.024 0.000 1.353 251 G CA 0.119 45.245 45.100 0.043 0.000 0.872 251 G HN 1.228 nan 8.290 nan 0.000 0.557 252 E N -0.667 119.547 120.200 0.023 0.000 2.884 252 E HA 0.575 4.933 4.350 0.012 0.000 0.221 252 E C 0.348 176.941 176.600 -0.012 0.000 1.137 252 E CA 0.085 56.484 56.400 -0.001 0.000 1.160 252 E CB 0.606 30.310 29.700 0.007 0.000 1.385 252 E HN 1.131 nan 8.360 nan 0.000 0.442 253 T N -0.646 113.876 114.554 -0.055 0.000 2.618 253 T HA 0.580 4.937 4.350 0.012 0.000 0.293 253 T C -1.262 173.265 174.700 -0.289 0.000 1.093 253 T CA -0.945 61.072 62.100 -0.138 0.000 1.061 253 T CB 1.560 70.425 68.868 -0.004 0.000 1.498 253 T HN 0.307 nan 8.240 nan 0.000 0.494 254 E N 0.300 120.224 120.200 -0.459 0.000 2.347 254 E HA 0.623 4.981 4.350 0.012 0.000 0.285 254 E C -1.492 174.944 176.600 -0.273 0.000 0.925 254 E CA -0.874 55.301 56.400 -0.376 0.000 0.779 254 E CB 2.032 31.436 29.700 -0.492 0.000 1.233 254 E HN 0.607 nan 8.360 nan 0.000 0.414 255 L N 1.009 122.157 121.223 -0.125 0.000 2.341 255 L HA 0.620 4.967 4.340 0.012 0.000 0.267 255 L C -0.307 176.514 176.870 -0.082 0.000 1.009 255 L CA -1.054 53.743 54.840 -0.072 0.000 0.819 255 L CB 2.272 44.322 42.059 -0.015 0.000 1.323 255 L HN 0.528 nan 8.230 nan 0.000 0.425 256 S N 2.572 118.219 115.700 -0.088 0.000 2.078 256 S HA 0.525 5.003 4.470 0.012 0.000 0.168 256 S C -0.308 174.208 174.600 -0.139 0.000 1.542 256 S CA -0.384 57.766 58.200 -0.083 0.000 1.223 256 S CB -0.248 62.926 63.200 -0.043 0.000 1.152 256 S HN 0.320 nan 8.310 nan 0.000 0.452 257 I N 1.874 122.313 120.570 -0.219 0.000 2.392 257 I HA 0.398 4.575 4.170 0.012 0.000 0.295 257 I C 0.256 176.213 176.117 -0.266 0.000 0.985 257 I CA -0.375 60.690 61.300 -0.391 0.000 1.221 257 I CB 1.410 38.892 38.000 -0.864 0.000 1.366 257 I HN 0.341 nan 8.210 nan 0.000 0.467 258 E N 6.795 126.851 120.200 -0.239 0.000 2.199 258 E HA 0.393 4.750 4.350 0.012 0.000 0.265 258 E C -1.249 175.206 176.600 -0.243 0.000 0.882 258 E CA -0.740 55.535 56.400 -0.207 0.000 0.759 258 E CB 1.389 31.024 29.700 -0.109 0.000 1.148 258 E HN 0.392 nan 8.360 nan 0.000 0.412 259 I N 3.244 123.546 120.570 -0.446 0.000 2.342 259 I HA 0.282 4.460 4.170 0.012 0.000 0.291 259 I C 0.578 176.554 176.117 -0.234 0.000 1.010 259 I CA -0.357 60.692 61.300 -0.419 0.000 1.308 259 I CB 0.741 38.246 38.000 -0.825 0.000 1.400 259 I HN 0.555 nan 8.210 nan 0.000 0.488 260 A N 5.488 128.268 122.820 -0.067 0.000 2.340 260 A HA 0.716 5.044 4.320 0.012 0.000 0.268 260 A C 0.430 178.060 177.584 0.076 0.000 1.100 260 A CA -0.353 51.689 52.037 0.009 0.000 0.803 260 A CB 0.644 19.658 19.000 0.022 0.000 1.043 260 A HN 0.860 nan 8.150 nan 0.000 0.488 261 A N 1.496 124.371 122.820 0.090 0.000 2.280 261 A HA 0.480 4.807 4.320 0.012 0.000 0.268 261 A C 0.817 178.464 177.584 0.105 0.000 1.111 261 A CA -0.015 52.094 52.037 0.120 0.000 0.814 261 A CB -0.207 18.857 19.000 0.108 0.000 1.093 261 A HN 1.326 nan 8.150 nan 0.000 0.498 262 N N -1.024 117.742 118.700 0.109 0.000 2.644 262 N HA -0.193 4.555 4.740 0.012 0.000 0.248 262 N C -0.125 175.445 175.510 0.099 0.000 1.150 262 N CA 1.759 54.867 53.050 0.097 0.000 0.727 262 N CB -1.144 37.387 38.487 0.074 0.000 1.091 262 N HN 0.796 nan 8.380 nan 0.000 0.556 263 Q N -0.015 119.857 119.800 0.119 0.000 2.323 263 Q HA 0.335 4.682 4.340 0.012 0.000 0.271 263 Q C -0.665 175.431 176.000 0.159 0.000 1.048 263 Q CA -0.432 55.438 55.803 0.113 0.000 0.792 263 Q CB 1.748 30.535 28.738 0.082 0.000 1.280 263 Q HN 0.188 nan 8.270 nan 0.000 0.441 264 S N 3.634 119.425 115.700 0.152 0.000 2.593 264 S HA -0.120 4.358 4.470 0.012 0.000 0.300 264 S C 0.914 175.661 174.600 0.246 0.000 1.267 264 S CA 0.031 58.350 58.200 0.198 0.000 1.065 264 S CB 0.233 63.523 63.200 0.149 0.000 0.807 264 S HN 0.867 nan 8.310 nan 0.000 0.499 265 W N 4.836 126.206 121.300 0.117 0.000 2.321 265 W HA -0.262 4.405 4.660 0.011 0.000 0.306 265 W C 1.987 178.588 176.519 0.137 0.000 1.217 265 W CA 1.521 58.948 57.345 0.137 0.000 1.257 265 W CB -0.773 28.783 29.460 0.160 0.000 1.145 265 W HN 0.940 nan 8.180 nan 0.000 0.509 266 A N 0.307 123.267 122.820 0.232 0.000 2.015 266 A HA -0.184 4.144 4.320 0.012 0.000 0.219 266 A C 1.957 179.547 177.584 0.010 0.000 1.163 266 A CA 2.025 54.129 52.037 0.112 0.000 0.646 266 A CB -1.057 18.040 19.000 0.161 0.000 0.806 266 A HN 0.360 nan 8.150 nan 0.000 0.448 267 S N -0.683 115.027 115.700 0.016 0.000 2.527 267 S HA 0.007 4.485 4.470 0.012 0.000 0.222 267 S C 0.780 175.331 174.600 -0.081 0.000 0.985 267 S CA 0.106 58.294 58.200 -0.021 0.000 0.921 267 S CB -0.170 63.037 63.200 0.011 0.000 0.772 267 S HN 0.639 nan 8.310 nan 0.000 0.529 268 Q N 1.471 121.195 119.800 -0.127 0.000 2.901 268 Q HA 0.370 4.718 4.340 0.012 0.000 0.265 268 Q C -0.589 175.243 176.000 -0.281 0.000 1.263 268 Q CA -0.297 55.402 55.803 -0.172 0.000 1.088 268 Q CB 0.203 28.850 28.738 -0.151 0.000 1.339 268 Q HN 0.292 nan 8.270 nan 0.000 0.546 269 N N 0.816 119.319 118.700 -0.328 0.000 2.236 269 N HA 0.170 4.917 4.740 0.012 0.000 0.196 269 N C 0.202 175.279 175.510 -0.722 0.000 1.114 269 N CA 0.600 53.415 53.050 -0.392 0.000 0.859 269 N CB 1.262 39.596 38.487 -0.256 0.000 0.982 269 N HN 0.627 nan 8.380 nan 0.000 0.493 270 G N -1.994 106.111 108.800 -1.158 0.000 2.293 270 G HA2 0.416 4.384 3.960 0.012 0.000 0.282 270 G HA3 0.416 4.384 3.960 0.012 0.000 0.282 270 G C -0.213 173.971 174.900 -1.193 0.000 1.299 270 G CA -0.203 43.722 45.100 -1.958 0.000 1.018 270 G HN 0.593 nan 8.290 nan 0.000 0.478 271 G N -1.898 106.271 108.800 -1.051 0.000 2.250 271 G HA2 0.483 4.451 3.960 0.012 0.000 0.252 271 G HA3 0.483 4.451 3.960 0.012 0.000 0.252 271 G C -0.462 174.231 174.900 -0.344 0.000 1.325 271 G CA 0.660 45.449 45.100 -0.518 0.000 1.091 271 G HN 1.913 nan 8.290 nan 0.000 0.476 272 S N 0.935 116.552 115.700 -0.139 0.000 2.520 272 S HA 0.631 5.108 4.470 0.012 0.000 0.324 272 S C 0.189 174.823 174.600 0.057 0.000 1.069 272 S CA 0.327 58.516 58.200 -0.018 0.000 1.121 272 S CB 1.042 64.217 63.200 -0.042 0.000 0.971 272 S HN 1.349 nan 8.310 nan 0.000 0.463 273 T N 0.678 115.327 114.554 0.158 0.000 2.743 273 T HA 0.436 4.793 4.350 0.012 0.000 0.292 273 T C 0.342 175.080 174.700 0.063 0.000 0.972 273 T CA -0.733 61.445 62.100 0.130 0.000 0.967 273 T CB 0.818 69.793 68.868 0.178 0.000 0.926 273 T HN 0.452 nan 8.240 nan 0.000 0.459 274 T N 2.302 116.877 114.554 0.035 0.000 2.884 274 T HA 0.475 4.833 4.350 0.012 0.000 0.298 274 T C 0.262 174.974 174.700 0.021 0.000 0.998 274 T CA -0.394 61.716 62.100 0.017 0.000 1.124 274 T CB 0.194 69.068 68.868 0.010 0.000 0.931 274 T HN 0.982 nan 8.240 nan 0.000 0.531 275 T N 1.328 115.894 114.554 0.021 0.000 2.824 275 T HA 0.550 4.907 4.350 0.012 0.000 0.282 275 T C -0.024 174.704 174.700 0.046 0.000 0.993 275 T CA -0.890 61.230 62.100 0.032 0.000 0.967 275 T CB 1.508 70.398 68.868 0.036 0.000 0.960 275 T HN 0.737 nan 8.240 nan 0.000 0.441 276 S N 2.861 118.590 115.700 0.048 0.000 2.565 276 S HA 0.485 4.962 4.470 0.012 0.000 0.274 276 S C -0.163 174.486 174.600 0.081 0.000 1.309 276 S CA -0.801 57.434 58.200 0.059 0.000 1.043 276 S CB -0.326 62.902 63.200 0.046 0.000 0.939 276 S HN 0.567 nan 8.310 nan 0.000 0.504 277 L N 4.834 126.116 121.223 0.097 0.000 2.319 277 L HA 0.385 4.732 4.340 0.012 0.000 0.280 277 L C 1.160 178.080 176.870 0.084 0.000 1.099 277 L CA 0.639 55.549 54.840 0.115 0.000 0.828 277 L CB 1.067 43.208 42.059 0.137 0.000 1.150 277 L HN 0.928 nan 8.230 nan 0.000 0.442 278 S N 0.351 116.097 115.700 0.078 0.000 2.911 278 S HA 0.186 4.663 4.470 0.012 0.000 0.261 278 S C 0.313 174.946 174.600 0.055 0.000 1.021 278 S CA -0.607 57.629 58.200 0.059 0.000 1.222 278 S CB 0.145 63.376 63.200 0.051 0.000 1.171 278 S HN 0.520 nan 8.310 nan 0.000 0.669 279 Q N 2.095 121.932 119.800 0.063 0.000 2.431 279 Q HA 0.242 4.589 4.340 0.012 0.000 0.349 279 Q C -0.218 175.809 176.000 0.045 0.000 1.119 279 Q CA 0.881 56.717 55.803 0.056 0.000 1.065 279 Q CB 0.586 29.360 28.738 0.059 0.000 1.149 279 Q HN 0.494 nan 8.270 nan 0.000 0.403 280 S N 0.783 116.508 115.700 0.041 0.000 2.556 280 S HA 0.760 5.238 4.470 0.012 0.000 0.271 280 S C -1.657 172.965 174.600 0.037 0.000 1.135 280 S CA -0.687 57.536 58.200 0.038 0.000 0.858 280 S CB 1.817 65.039 63.200 0.036 0.000 1.114 280 S HN 0.389 nan 8.310 nan 0.000 0.468 281 V N 3.646 123.583 119.914 0.038 0.000 3.120 281 V HA 0.695 4.823 4.120 0.012 0.000 0.303 281 V C -1.446 174.674 176.094 0.045 0.000 1.238 281 V CA -0.749 61.574 62.300 0.038 0.000 1.008 281 V CB 2.288 34.131 31.823 0.034 0.000 1.064 281 V HN 0.931 nan 8.190 nan 0.000 0.434 282 R N 5.418 125.944 120.500 0.043 0.000 2.402 282 R HA 0.519 4.866 4.340 0.012 0.000 0.290 282 R C -2.609 173.722 176.300 0.053 0.000 1.321 282 R CA -1.373 54.759 56.100 0.052 0.000 1.283 282 R CB 1.331 31.655 30.300 0.039 0.000 1.111 282 R HN 0.664 nan 8.270 nan 0.000 0.578 283 P HA 0.178 nan 4.420 nan 0.000 0.276 283 P C -0.866 176.471 177.300 0.062 0.000 1.244 283 P CA -0.251 62.882 63.100 0.055 0.000 0.801 283 P CB 1.444 33.177 31.700 0.055 0.000 1.006 284 T N 1.029 115.615 114.554 0.052 0.000 2.756 284 T HA 0.331 4.689 4.350 0.012 0.000 0.290 284 T C -0.200 174.530 174.700 0.050 0.000 0.985 284 T CA -0.347 61.785 62.100 0.052 0.000 0.955 284 T CB 0.405 69.298 68.868 0.042 0.000 0.930 284 T HN 0.089 nan 8.240 nan 0.000 0.451 285 V N 7.591 127.537 119.914 0.052 0.000 2.370 285 V HA 0.345 4.472 4.120 0.012 0.000 0.283 285 V C -2.126 173.989 176.094 0.035 0.000 1.023 285 V CA -2.333 59.994 62.300 0.045 0.000 0.857 285 V CB 1.167 33.015 31.823 0.043 0.000 0.985 285 V HN 0.640 nan 8.190 nan 0.000 0.443 286 P HA 0.132 nan 4.420 nan 0.000 0.269 286 P C -0.091 177.218 177.300 0.016 0.000 1.217 286 P CA 0.033 63.147 63.100 0.023 0.000 0.783 286 P CB 0.483 32.196 31.700 0.022 0.000 0.898 287 A N 3.031 125.858 122.820 0.012 0.000 2.520 287 A HA 0.066 4.394 4.320 0.012 0.000 0.235 287 A C 0.515 178.097 177.584 -0.004 0.000 1.065 287 A CA -0.108 51.932 52.037 0.004 0.000 0.764 287 A CB -0.454 18.549 19.000 0.005 0.000 1.002 287 A HN 0.648 nan 8.150 nan 0.000 0.502 288 R N -0.480 120.012 120.500 -0.012 0.000 3.301 288 R HA -0.182 4.166 4.340 0.012 0.000 0.249 288 R C 0.096 176.379 176.300 -0.028 0.000 0.964 288 R CA 1.218 57.304 56.100 -0.024 0.000 0.653 288 R CB -3.109 27.177 30.300 -0.023 0.000 1.043 288 R HN 1.480 nan 8.270 nan 0.000 0.454 289 S N -1.400 114.286 115.700 -0.022 0.000 2.720 289 S HA 0.832 5.309 4.470 0.012 0.000 0.287 289 S C -0.455 174.136 174.600 -0.014 0.000 1.168 289 S CA -0.952 57.235 58.200 -0.023 0.000 0.832 289 S CB 3.160 66.361 63.200 0.001 0.000 1.166 289 S HN 0.405 nan 8.310 nan 0.000 0.493 290 K N -0.320 120.080 120.400 0.001 0.000 2.477 290 K HA 0.786 5.114 4.320 0.012 0.000 0.255 290 K C -1.092 175.641 176.600 0.220 0.000 0.952 290 K CA -1.104 55.226 56.287 0.072 0.000 0.826 290 K CB 1.642 34.117 32.500 -0.041 0.000 1.331 290 K HN 0.858 nan 8.250 nan 0.000 0.437 291 I N -1.962 118.792 120.570 0.306 0.000 2.646 291 I HA 0.535 4.713 4.170 0.012 0.000 0.299 291 I C -2.694 173.596 176.117 0.288 0.000 1.036 291 I CA -2.990 58.483 61.300 0.287 0.000 1.074 291 I CB 2.171 40.250 38.000 0.132 0.000 1.258 291 I HN 0.442 nan 8.210 nan 0.000 0.430 292 P HA 0.207 nan 4.420 nan 0.000 0.281 292 P C -0.716 176.449 177.300 -0.226 0.000 1.252 292 P CA -0.128 62.710 63.100 -0.437 0.000 0.778 292 P CB 1.622 33.045 31.700 -0.462 0.000 0.895 293 V N 4.686 124.444 119.914 -0.260 0.000 2.555 293 V HA 0.556 4.684 4.120 0.012 0.000 0.302 293 V C 0.352 176.339 176.094 -0.180 0.000 1.038 293 V CA -0.468 61.745 62.300 -0.146 0.000 0.887 293 V CB 1.647 33.421 31.823 -0.081 0.000 0.991 293 V HN 0.636 nan 8.190 nan 0.000 0.434 294 K N 3.779 124.101 120.400 -0.129 0.000 2.502 294 K HA 0.853 5.181 4.320 0.012 0.000 0.257 294 K C -1.938 174.604 176.600 -0.097 0.000 0.938 294 K CA -0.843 55.363 56.287 -0.134 0.000 0.819 294 K CB 2.496 34.910 32.500 -0.145 0.000 1.333 294 K HN 0.454 nan 8.250 nan 0.000 0.434 295 I N 1.918 122.418 120.570 -0.116 0.000 2.468 295 I HA 0.218 4.396 4.170 0.012 0.000 0.285 295 I C -0.852 175.160 176.117 -0.175 0.000 1.039 295 I CA -0.501 60.735 61.300 -0.106 0.000 1.074 295 I CB 2.147 40.087 38.000 -0.100 0.000 1.228 295 I HN 0.615 nan 8.210 nan 0.000 0.436 296 E N 6.398 126.496 120.200 -0.170 0.000 2.259 296 E HA 0.490 4.848 4.350 0.012 0.000 0.281 296 E C -1.021 175.274 176.600 -0.507 0.000 1.027 296 E CA -0.537 55.638 56.400 -0.376 0.000 0.838 296 E CB 1.422 30.888 29.700 -0.391 0.000 1.066 296 E HN 0.430 nan 8.360 nan 0.000 0.401 297 L N 4.359 125.194 121.223 -0.646 0.000 2.272 297 L HA 0.413 4.760 4.340 0.012 0.000 0.289 297 L C -0.860 175.631 176.870 -0.633 0.000 1.032 297 L CA -0.647 53.823 54.840 -0.616 0.000 0.810 297 L CB 0.175 41.734 42.059 -0.834 0.000 1.205 297 L HN 0.523 nan 8.230 nan 0.000 0.422 298 Y N 2.079 122.183 120.300 -0.327 0.000 2.598 298 Y HA 0.598 5.155 4.550 0.012 0.000 0.340 298 Y C -0.087 175.555 175.900 -0.429 0.000 1.038 298 Y CA -0.953 56.868 58.100 -0.465 0.000 1.100 298 Y CB 2.041 39.971 38.460 -0.882 0.000 1.281 298 Y HN 0.400 nan 8.280 nan 0.000 0.488 299 K N 1.194 121.562 120.400 -0.053 0.000 2.464 299 K HA 0.944 5.272 4.320 0.012 0.000 0.253 299 K C -1.955 174.733 176.600 0.147 0.000 0.933 299 K CA -0.721 55.591 56.287 0.042 0.000 0.801 299 K CB 2.106 34.641 32.500 0.058 0.000 1.271 299 K HN 0.837 nan 8.250 nan 0.000 0.430 300 A N 2.520 125.486 122.820 0.242 0.000 2.589 300 A HA 0.559 4.887 4.320 0.012 0.000 0.296 300 A C -2.071 175.615 177.584 0.171 0.000 1.062 300 A CA -0.797 51.385 52.037 0.242 0.000 0.686 300 A CB 1.497 20.718 19.000 0.368 0.000 1.282 300 A HN 0.919 nan 8.150 nan 0.000 0.404 301 D N -0.362 120.110 120.400 0.121 0.000 2.581 301 D HA 0.776 5.424 4.640 0.012 0.000 0.232 301 D C -0.716 175.637 176.300 0.089 0.000 1.143 301 D CA -0.472 53.575 54.000 0.078 0.000 0.881 301 D CB 1.842 42.662 40.800 0.034 0.000 1.500 301 D HN 0.722 nan 8.370 nan 0.000 0.458 302 I N -0.148 120.462 120.570 0.067 0.000 2.842 302 I HA 0.598 4.775 4.170 0.012 0.000 0.297 302 I C -1.834 174.297 176.117 0.024 0.000 1.380 302 I CA -0.259 61.111 61.300 0.117 0.000 1.018 302 I CB 1.907 40.051 38.000 0.240 0.000 1.311 302 I HN 0.779 nan 8.210 nan 0.000 0.439 303 S N 5.071 120.811 115.700 0.068 0.000 2.536 303 S HA 0.860 5.337 4.470 0.012 0.000 0.271 303 S C -1.356 173.320 174.600 0.128 0.000 1.134 303 S CA -0.654 57.520 58.200 -0.043 0.000 0.897 303 S CB 1.763 64.940 63.200 -0.038 0.000 1.094 303 S HN 0.860 nan 8.310 nan 0.000 0.473 304 Y N -2.603 117.877 120.300 0.300 0.000 2.662 304 Y HA 0.783 5.340 4.550 0.012 0.000 0.334 304 Y C -3.652 172.473 175.900 0.373 0.000 1.185 304 Y CA -2.497 55.775 58.100 0.287 0.000 1.074 304 Y CB 0.055 38.659 38.460 0.240 0.000 1.330 304 Y HN 0.448 nan 8.280 nan 0.000 0.458 305 P HA 0.252 nan 4.420 nan 0.000 0.280 305 P C -1.368 176.283 177.300 0.585 0.000 1.244 305 P CA 0.100 63.448 63.100 0.415 0.000 0.784 305 P CB 0.337 32.170 31.700 0.221 0.000 0.913 306 Y N -0.146 120.468 120.300 0.524 0.000 2.587 306 Y HA 0.811 5.369 4.550 0.013 0.000 0.337 306 Y C -0.565 175.502 175.900 0.279 0.000 1.065 306 Y CA -1.419 56.973 58.100 0.486 0.000 1.126 306 Y CB 1.832 40.826 38.460 0.890 0.000 1.279 306 Y HN 0.372 nan 8.280 nan 0.000 0.489 307 E N 1.931 122.227 120.200 0.161 0.000 2.335 307 E HA 0.496 4.853 4.350 0.012 0.000 0.280 307 E C -2.332 174.251 176.600 -0.028 0.000 0.918 307 E CA -0.564 55.881 56.400 0.076 0.000 0.765 307 E CB 1.592 31.258 29.700 -0.057 0.000 1.218 307 E HN 0.632 nan 8.360 nan 0.000 0.425 308 F N 1.549 121.611 119.950 0.186 0.000 2.631 308 F HA 0.570 5.104 4.527 0.013 0.000 0.328 308 F C 0.006 175.788 175.800 -0.030 0.000 1.067 308 F CA -0.921 57.112 58.000 0.054 0.000 0.969 308 F CB 1.638 40.620 39.000 -0.031 0.000 1.332 308 F HN 0.126 nan 8.300 nan 0.000 0.490 309 K N 1.208 121.700 120.400 0.153 0.000 2.221 309 K HA 0.772 5.100 4.320 0.012 0.000 0.258 309 K C -1.134 175.485 176.600 0.032 0.000 0.944 309 K CA -0.733 55.591 56.287 0.062 0.000 0.823 309 K CB 1.994 34.512 32.500 0.030 0.000 1.113 309 K HN 0.655 nan 8.250 nan 0.000 0.431 310 A N 2.931 125.767 122.820 0.027 0.000 2.287 310 A HA 0.311 4.638 4.320 0.012 0.000 0.317 310 A C -0.584 177.057 177.584 0.095 0.000 1.220 310 A CA -0.751 51.311 52.037 0.041 0.000 0.835 310 A CB 0.361 19.391 19.000 0.050 0.000 1.180 310 A HN 0.604 nan 8.150 nan 0.000 0.500 311 D N 2.128 122.576 120.400 0.081 0.000 2.417 311 D HA 0.213 4.861 4.640 0.012 0.000 0.250 311 D C -0.119 176.264 176.300 0.139 0.000 1.166 311 D CA 0.508 54.561 54.000 0.087 0.000 0.881 311 D CB 1.367 42.195 40.800 0.046 0.000 1.164 311 D HN 0.179 nan 8.370 nan 0.000 0.467 312 V N 2.761 122.781 119.914 0.176 0.000 2.406 312 V HA 0.240 4.367 4.120 0.012 0.000 0.272 312 V C 0.608 176.798 176.094 0.160 0.000 1.043 312 V CA -0.339 62.104 62.300 0.239 0.000 0.915 312 V CB 1.150 33.191 31.823 0.363 0.000 0.988 312 V HN 0.625 nan 8.190 nan 0.000 0.466 313 S N 4.994 120.728 115.700 0.056 0.000 2.638 313 S HA 0.975 5.452 4.470 0.012 0.000 0.302 313 S C -1.029 173.527 174.600 -0.075 0.000 1.096 313 S CA -0.714 57.448 58.200 -0.064 0.000 0.953 313 S CB 2.289 65.423 63.200 -0.109 0.000 1.107 313 S HN 0.907 nan 8.310 nan 0.000 0.503 314 Y N -2.098 118.053 120.300 -0.248 0.000 2.702 314 Y HA 0.639 5.197 4.550 0.013 0.000 0.336 314 Y C -2.008 173.752 175.900 -0.232 0.000 1.203 314 Y CA -1.296 56.549 58.100 -0.426 0.000 1.072 314 Y CB 0.096 38.022 38.460 -0.891 0.000 1.327 314 Y HN 0.455 nan 8.280 nan 0.000 0.456 315 D N 2.048 122.422 120.400 -0.044 0.000 2.249 315 D HA 0.374 5.022 4.640 0.012 0.000 0.246 315 D C -1.226 175.158 176.300 0.139 0.000 1.114 315 D CA -0.034 53.965 54.000 -0.001 0.000 0.854 315 D CB 1.970 42.757 40.800 -0.022 0.000 1.132 315 D HN 0.615 nan 8.370 nan 0.000 0.461 316 L N 2.698 124.019 121.223 0.164 0.000 2.277 316 L HA 0.337 4.684 4.340 0.012 0.000 0.284 316 L C -0.520 176.446 176.870 0.159 0.000 1.028 316 L CA -0.123 54.863 54.840 0.243 0.000 0.835 316 L CB 1.198 43.441 42.059 0.307 0.000 1.215 316 L HN 0.172 nan 8.230 nan 0.000 0.425 317 T N 6.456 121.077 114.554 0.111 0.000 2.756 317 T HA 0.472 4.830 4.350 0.012 0.000 0.290 317 T C -0.064 174.663 174.700 0.045 0.000 0.985 317 T CA -0.291 61.844 62.100 0.060 0.000 0.955 317 T CB 0.424 69.317 68.868 0.040 0.000 0.930 317 T HN 0.369 nan 8.240 nan 0.000 0.451 318 L N 2.995 124.237 121.223 0.033 0.000 2.265 318 L HA 0.553 4.900 4.340 0.012 0.000 0.288 318 L C 0.555 177.403 176.870 -0.038 0.000 1.058 318 L CA -0.479 54.259 54.840 -0.169 0.000 0.809 318 L CB 1.126 42.955 42.059 -0.383 0.000 1.179 318 L HN 0.535 nan 8.230 nan 0.000 0.429 319 S N 2.222 117.891 115.700 -0.052 0.000 2.756 319 S HA 0.872 5.349 4.470 0.012 0.000 0.303 319 S C -0.223 174.509 174.600 0.219 0.000 1.135 319 S CA -0.109 58.188 58.200 0.160 0.000 1.066 319 S CB 1.185 64.447 63.200 0.104 0.000 1.008 319 S HN 0.928 nan 8.310 nan 0.000 0.482 320 G N 3.014 112.082 108.800 0.446 0.000 2.325 320 G HA2 0.416 4.384 3.960 0.012 0.000 0.295 320 G HA3 0.416 4.384 3.960 0.012 0.000 0.295 320 G C -1.493 173.697 174.900 0.483 0.000 1.274 320 G CA -0.508 44.844 45.100 0.419 0.000 0.857 320 G HN 0.920 nan 8.290 nan 0.000 0.499 321 F N -0.255 119.872 119.950 0.295 0.000 2.483 321 F HA 0.873 5.407 4.527 0.012 0.000 0.329 321 F C -0.309 175.518 175.800 0.044 0.000 1.064 321 F CA -1.618 56.492 58.000 0.184 0.000 0.986 321 F CB 1.143 40.244 39.000 0.168 0.000 1.218 321 F HN 0.372 nan 8.300 nan 0.000 0.484 322 L N 3.796 125.084 121.223 0.109 0.000 2.292 322 L HA 0.472 4.819 4.340 0.012 0.000 0.284 322 L C 0.406 177.323 176.870 0.078 0.000 1.065 322 L CA -0.840 53.903 54.840 -0.162 0.000 0.806 322 L CB 0.921 42.730 42.059 -0.416 0.000 1.175 322 L HN 0.690 nan 8.230 nan 0.000 0.431 323 R N 1.484 121.944 120.500 -0.068 0.000 2.698 323 R HA -0.032 4.315 4.340 0.012 0.000 0.266 323 R C -0.543 175.843 176.300 0.144 0.000 1.026 323 R CA -0.200 55.948 56.100 0.080 0.000 1.102 323 R CB 0.491 30.760 30.300 -0.052 0.000 0.978 323 R HN 0.546 nan 8.270 nan 0.000 0.436 324 W N 1.921 123.278 121.300 0.094 0.000 2.251 324 W HA 0.300 4.968 4.660 0.013 0.000 0.329 324 W C 0.701 177.238 176.519 0.030 0.000 1.234 324 W CA 0.710 58.081 57.345 0.043 0.000 1.228 324 W CB 0.768 30.253 29.460 0.041 0.000 1.135 324 W HN 0.828 nan 8.180 nan 0.000 0.576 325 G N 2.964 111.109 108.800 -1.091 0.000 2.273 325 G HA2 0.200 4.167 3.960 0.012 0.000 0.280 325 G HA3 0.200 4.167 3.960 0.012 0.000 0.280 325 G C 0.176 174.889 174.900 -0.313 0.000 1.047 325 G CA 0.293 44.779 45.100 -1.023 0.000 0.869 325 G HN 1.939 nan 8.290 nan 0.000 0.502 326 G N -0.851 107.846 108.800 -0.172 0.000 2.482 326 G HA2 0.544 4.512 3.960 0.012 0.000 0.201 326 G HA3 0.544 4.512 3.960 0.012 0.000 0.201 326 G C -0.835 174.056 174.900 -0.015 0.000 3.137 326 G CA 0.238 45.415 45.100 0.129 0.000 0.798 326 G HN 1.810 nan 8.290 nan 0.000 0.493 327 N N -0.638 117.775 118.700 -0.479 0.000 2.591 327 N HA 0.722 5.469 4.740 0.012 0.000 0.263 327 N C 0.798 175.566 175.510 -1.238 0.000 1.308 327 N CA -0.288 52.404 53.050 -0.597 0.000 0.837 327 N CB 1.592 39.840 38.487 -0.398 0.000 1.548 327 N HN 0.544 nan 8.380 nan 0.000 0.493 328 A N 0.146 122.570 122.820 -0.660 0.000 2.238 328 A HA 0.079 4.406 4.320 0.012 0.000 0.210 328 A C 0.110 177.478 177.584 -0.361 0.000 1.179 328 A CA -0.509 51.249 52.037 -0.464 0.000 0.827 328 A CB -0.358 18.671 19.000 0.049 0.000 0.856 328 A HN 0.708 nan 8.150 nan 0.000 0.488 329 W N 1.572 122.524 121.300 -0.581 0.000 2.295 329 W HA -0.017 4.650 4.660 0.012 0.000 0.335 329 W C 1.132 177.091 176.519 -0.933 0.000 1.351 329 W CA 0.520 57.345 57.345 -0.866 0.000 1.273 329 W CB 0.223 28.996 29.460 -1.146 0.000 1.214 329 W HN 0.613 nan 8.180 nan 0.000 0.563 330 Y N 2.433 121.970 120.300 -1.271 0.000 2.365 330 Y HA -0.290 4.269 4.550 0.014 0.000 0.287 330 Y C 1.991 177.586 175.900 -0.508 0.000 1.162 330 Y CA 2.291 59.893 58.100 -0.831 0.000 1.260 330 Y CB -0.905 37.094 38.460 -0.767 0.000 0.976 330 Y HN 0.241 nan 8.280 nan 0.000 0.548 331 T N -3.836 110.085 114.554 -1.054 0.000 3.069 331 T HA 0.081 4.439 4.350 0.012 0.000 0.252 331 T C 0.115 174.646 174.700 -0.282 0.000 1.053 331 T CA 0.261 61.992 62.100 -0.615 0.000 0.964 331 T CB -0.694 67.847 68.868 -0.546 0.000 1.005 331 T HN 0.622 nan 8.240 nan 0.000 0.532 332 H N 2.154 121.008 119.070 -0.360 0.000 2.496 332 H HA -0.071 4.493 4.556 0.013 0.000 0.323 332 H C -2.316 172.841 175.328 -0.285 0.000 1.054 332 H CA 0.351 56.174 56.048 -0.376 0.000 1.095 332 H CB -1.608 27.910 29.762 -0.406 0.000 1.595 332 H HN 0.464 nan 8.280 nan 0.000 0.388 333 P HA -0.025 nan 4.420 nan 0.000 0.265 333 P C 0.573 177.831 177.300 -0.071 0.000 1.193 333 P CA 0.298 63.313 63.100 -0.143 0.000 0.765 333 P CB 0.574 32.137 31.700 -0.227 0.000 0.823 334 D N 0.099 120.524 120.400 0.042 0.000 2.501 334 D HA -0.012 4.636 4.640 0.012 0.000 0.226 334 D C 0.410 176.901 176.300 0.319 0.000 1.198 334 D CA -0.237 53.899 54.000 0.227 0.000 0.830 334 D CB -0.725 40.248 40.800 0.289 0.000 1.014 334 D HN 0.207 nan 8.370 nan 0.000 0.496 335 N N 1.073 119.868 118.700 0.159 0.000 2.282 335 N HA 0.041 4.788 4.740 0.012 0.000 0.240 335 N C -0.179 175.392 175.510 0.101 0.000 1.182 335 N CA -0.543 52.574 53.050 0.112 0.000 0.874 335 N CB -0.050 38.478 38.487 0.068 0.000 1.126 335 N HN -0.010 nan 8.380 nan 0.000 0.516 336 R N -0.272 120.325 120.500 0.161 0.000 3.158 336 R HA -0.134 4.213 4.340 0.012 0.000 0.244 336 R C -2.219 174.171 176.300 0.149 0.000 0.900 336 R CA 0.242 56.462 56.100 0.200 0.000 0.618 336 R CB -1.632 28.687 30.300 0.033 0.000 1.061 336 R HN 0.411 nan 8.270 nan 0.000 0.471 337 P HA 0.063 nan 4.420 nan 0.000 0.274 337 P C -0.333 177.182 177.300 0.358 0.000 1.231 337 P CA -0.392 62.850 63.100 0.238 0.000 0.790 337 P CB 0.557 32.444 31.700 0.311 0.000 0.951 338 N N 1.211 120.079 118.700 0.279 0.000 2.483 338 N HA 0.028 4.776 4.740 0.012 0.000 0.264 338 N C -0.581 175.122 175.510 0.322 0.000 1.197 338 N CA 0.490 53.717 53.050 0.295 0.000 0.927 338 N CB 0.348 38.935 38.487 0.167 0.000 1.065 338 N HN 0.511 nan 8.380 nan 0.000 0.461 339 W N 1.562 122.920 121.300 0.098 0.000 2.936 339 W HA 0.305 4.972 4.660 0.012 0.000 0.338 339 W C -0.980 175.665 176.519 0.209 0.000 1.121 339 W CA -0.476 56.896 57.345 0.045 0.000 1.209 339 W CB 1.905 31.303 29.460 -0.102 0.000 1.420 339 W HN 0.382 nan 8.180 nan 0.000 0.516 340 N N 2.104 120.779 118.700 -0.042 0.000 2.295 340 N HA 0.314 5.062 4.740 0.012 0.000 0.293 340 N C -1.797 173.807 175.510 0.157 0.000 1.040 340 N CA -0.408 52.699 53.050 0.095 0.000 0.840 340 N CB 1.798 40.255 38.487 -0.051 0.000 1.468 340 N HN 0.412 nan 8.380 nan 0.000 0.478 341 H N -0.422 118.765 119.070 0.195 0.000 3.026 341 H HA 0.469 5.033 4.556 0.012 0.000 0.352 341 H C -1.374 173.928 175.328 -0.043 0.000 1.090 341 H CA -0.599 55.537 56.048 0.147 0.000 1.268 341 H CB 1.156 31.220 29.762 0.504 0.000 1.816 341 H HN 0.451 nan 8.280 nan 0.000 0.518 342 T N 2.913 117.145 114.554 -0.537 0.000 2.807 342 T HA 0.572 4.929 4.350 0.012 0.000 0.279 342 T C -1.104 173.344 174.700 -0.420 0.000 0.993 342 T CA -0.588 61.318 62.100 -0.323 0.000 0.970 342 T CB 0.447 69.211 68.868 -0.172 0.000 0.950 342 T HN 0.211 nan 8.240 nan 0.000 0.441 343 F N 2.312 122.294 119.950 0.053 0.000 2.450 343 F HA 0.575 5.109 4.527 0.011 0.000 0.332 343 F C 0.147 175.910 175.800 -0.062 0.000 1.093 343 F CA -1.252 56.776 58.000 0.047 0.000 1.003 343 F CB 1.921 40.998 39.000 0.129 0.000 1.151 343 F HN 0.366 nan 8.300 nan 0.000 0.474 344 V N 5.277 125.243 119.914 0.087 0.000 2.368 344 V HA 0.200 4.328 4.120 0.012 0.000 0.266 344 V C 0.053 176.068 176.094 -0.132 0.000 1.045 344 V CA -0.538 61.723 62.300 -0.066 0.000 0.899 344 V CB 0.517 32.279 31.823 -0.101 0.000 1.006 344 V HN 0.361 nan 8.190 nan 0.000 0.470 345 I N 5.823 126.192 120.570 -0.334 0.000 2.260 345 I HA 0.653 4.831 4.170 0.012 0.000 0.297 345 I C 0.900 176.774 176.117 -0.404 0.000 1.143 345 I CA 0.572 61.595 61.300 -0.462 0.000 1.271 345 I CB -0.510 36.974 38.000 -0.861 0.000 1.461 345 I HN 0.802 nan 8.210 nan 0.000 0.530 346 G N 7.679 116.356 108.800 -0.206 0.000 2.441 346 G HA2 0.237 4.205 3.960 0.012 0.000 0.222 346 G HA3 0.237 4.205 3.960 0.012 0.000 0.222 346 G C -3.072 171.793 174.900 -0.057 0.000 1.254 346 G CA -0.611 44.414 45.100 -0.125 0.000 0.959 346 G HN 0.283 nan 8.290 nan 0.000 0.474 347 P HA 0.354 nan 4.420 nan 0.000 0.269 347 P C -0.737 176.595 177.300 0.053 0.000 1.217 347 P CA -0.182 62.934 63.100 0.027 0.000 0.783 347 P CB 0.169 31.886 31.700 0.028 0.000 0.898 348 Y N 1.531 121.815 120.300 -0.025 0.000 2.497 348 Y HA 0.044 4.600 4.550 0.010 0.000 0.334 348 Y C 1.200 177.079 175.900 -0.035 0.000 1.199 348 Y CA 0.850 58.936 58.100 -0.024 0.000 1.425 348 Y CB 0.667 39.124 38.460 -0.005 0.000 1.291 348 Y HN 0.307 nan 8.280 nan 0.000 0.562 349 K N 2.346 122.348 120.400 -0.663 0.000 2.412 349 K HA 0.162 4.489 4.320 0.012 0.000 0.201 349 K C -0.918 175.202 176.600 -0.801 0.000 1.275 349 K CA 0.653 56.633 56.287 -0.512 0.000 0.910 349 K CB 0.587 32.919 32.500 -0.279 0.000 1.346 349 K HN 0.844 nan 8.250 nan 0.000 0.490 350 D N -1.645 118.147 120.400 -1.013 0.000 2.665 350 D HA 0.174 4.822 4.640 0.012 0.000 0.287 350 D C -0.010 175.887 176.300 -0.671 0.000 1.266 350 D CA -0.757 52.780 54.000 -0.773 0.000 0.830 350 D CB 1.087 41.672 40.800 -0.358 0.000 1.356 350 D HN -0.301 nan 8.370 nan 0.000 0.437 351 K N -0.251 119.901 120.400 -0.413 0.000 2.057 351 K HA -0.020 4.307 4.320 0.012 0.000 0.207 351 K C 2.043 178.232 176.600 -0.685 0.000 1.049 351 K CA 1.632 57.643 56.287 -0.460 0.000 0.931 351 K CB -0.383 31.913 32.500 -0.340 0.000 0.714 351 K HN 0.470 nan 8.250 nan 0.000 0.440 352 A N 0.977 123.173 122.820 -1.040 0.000 1.940 352 A HA -0.178 4.149 4.320 0.012 0.000 0.219 352 A C 1.991 179.326 177.584 -0.414 0.000 1.176 352 A CA 2.235 53.445 52.037 -1.378 0.000 0.631 352 A CB -0.515 17.956 19.000 -0.883 0.000 0.814 352 A HN 0.396 nan 8.150 nan 0.000 0.446 353 S N -1.710 113.837 115.700 -0.256 0.000 2.577 353 S HA 0.268 4.746 4.470 0.012 0.000 0.219 353 S C 0.549 175.272 174.600 0.205 0.000 0.962 353 S CA 0.443 58.641 58.200 -0.004 0.000 0.921 353 S CB -0.193 62.919 63.200 -0.148 0.000 0.789 353 S HN 0.341 nan 8.310 nan 0.000 0.497 354 S N 1.027 116.823 115.700 0.159 0.000 2.474 354 S HA 0.493 4.971 4.470 0.012 0.000 0.320 354 S C 0.891 175.645 174.600 0.256 0.000 1.067 354 S CA -0.810 57.514 58.200 0.207 0.000 1.127 354 S CB -0.249 63.117 63.200 0.277 0.000 0.971 354 S HN 0.438 nan 8.310 nan 0.000 0.472 355 I N 4.187 124.805 120.570 0.079 0.000 2.163 355 I HA -0.177 4.001 4.170 0.012 0.000 0.243 355 I C 2.799 178.795 176.117 -0.201 0.000 1.085 355 I CA 1.118 62.307 61.300 -0.185 0.000 1.347 355 I CB -0.200 37.483 38.000 -0.528 0.000 1.044 355 I HN 0.610 nan 8.210 nan 0.000 0.408 356 R N -0.145 120.283 120.500 -0.119 0.000 2.083 356 R HA -0.259 4.088 4.340 0.012 0.000 0.237 356 R C 2.505 178.832 176.300 0.043 0.000 1.137 356 R CA 2.103 58.154 56.100 -0.082 0.000 0.951 356 R CB -0.513 29.753 30.300 -0.055 0.000 0.851 356 R HN 0.338 nan 8.270 nan 0.000 0.434 357 Y N 1.466 121.798 120.300 0.053 0.000 2.070 357 Y HA -0.312 4.245 4.550 0.012 0.000 0.280 357 Y C 2.248 178.224 175.900 0.127 0.000 1.148 357 Y CA 2.068 60.230 58.100 0.102 0.000 1.125 357 Y CB -0.307 38.270 38.460 0.195 0.000 0.975 357 Y HN 0.155 nan 8.280 nan 0.000 0.492 358 Q N -0.597 119.419 119.800 0.360 0.000 2.045 358 Q HA -0.304 4.044 4.340 0.012 0.000 0.206 358 Q C 2.234 178.287 176.000 0.088 0.000 0.991 358 Q CA 1.947 57.970 55.803 0.367 0.000 0.851 358 Q CB -0.895 28.254 28.738 0.686 0.000 0.911 358 Q HN 0.746 nan 8.270 nan 0.000 0.418 359 W N 2.122 123.175 121.300 -0.413 0.000 2.333 359 W HA -0.228 4.438 4.660 0.011 0.000 0.316 359 W C 1.043 177.428 176.519 -0.223 0.000 1.215 359 W CA 1.775 58.850 57.345 -0.449 0.000 1.278 359 W CB -0.172 28.932 29.460 -0.593 0.000 1.154 359 W HN 0.215 nan 8.180 nan 0.000 0.486 360 D N 0.202 120.606 120.400 0.005 0.000 2.178 360 D HA -0.131 4.517 4.640 0.012 0.000 0.201 360 D C 1.580 177.783 176.300 -0.161 0.000 0.980 360 D CA 1.289 55.242 54.000 -0.079 0.000 0.842 360 D CB -0.258 40.492 40.800 -0.083 0.000 0.948 360 D HN 0.104 nan 8.370 nan 0.000 0.472 361 K N 0.921 121.178 120.400 -0.238 0.000 2.446 361 K HA 0.097 4.424 4.320 0.012 0.000 0.203 361 K C 1.462 178.014 176.600 -0.080 0.000 1.027 361 K CA -0.109 56.057 56.287 -0.202 0.000 1.166 361 K CB 0.418 32.680 32.500 -0.397 0.000 0.869 361 K HN 0.315 nan 8.250 nan 0.000 0.504 362 R N -0.718 119.714 120.500 -0.113 0.000 2.328 362 R HA -0.062 4.286 4.340 0.012 0.000 0.207 362 R C 0.420 176.555 176.300 -0.276 0.000 1.056 362 R CA 1.118 57.121 56.100 -0.161 0.000 1.016 362 R CB -0.254 29.877 30.300 -0.283 0.000 0.872 362 R HN 0.084 nan 8.270 nan 0.000 0.471 363 Y N 0.819 121.068 120.300 -0.085 0.000 2.458 363 Y HA 0.368 4.925 4.550 0.012 0.000 0.256 363 Y C 0.392 176.266 175.900 -0.043 0.000 1.159 363 Y CA -0.464 57.595 58.100 -0.068 0.000 1.261 363 Y CB 0.704 39.112 38.460 -0.088 0.000 1.119 363 Y HN -0.056 nan 8.280 nan 0.000 0.524 364 I N 2.185 122.794 120.570 0.065 0.000 2.310 364 I HA 0.178 4.355 4.170 0.012 0.000 0.287 364 I C -1.730 174.399 176.117 0.020 0.000 1.073 364 I CA -1.807 59.521 61.300 0.046 0.000 1.216 364 I CB 1.167 39.191 38.000 0.040 0.000 1.415 364 I HN -0.077 nan 8.210 nan 0.000 0.480 365 P HA -0.172 nan 4.420 nan 0.000 0.217 365 P C 1.687 178.966 177.300 -0.035 0.000 1.148 365 P CA 1.101 64.194 63.100 -0.013 0.000 0.828 365 P CB 0.235 31.934 31.700 -0.002 0.000 0.783 366 G N -0.371 108.419 108.800 -0.016 0.000 2.471 366 G HA2 -0.196 3.771 3.960 0.012 0.000 0.219 366 G HA3 -0.196 3.771 3.960 0.012 0.000 0.219 366 G C 1.463 176.338 174.900 -0.042 0.000 1.125 366 G CA 0.465 45.548 45.100 -0.029 0.000 0.775 366 G HN 0.213 nan 8.290 nan 0.000 0.548 367 E N -0.278 119.925 120.200 0.005 0.000 2.318 367 E HA 0.046 4.403 4.350 0.012 0.000 0.193 367 E C 1.154 177.747 176.600 -0.012 0.000 0.998 367 E CA -0.145 56.301 56.400 0.078 0.000 0.859 367 E CB 0.064 29.878 29.700 0.191 0.000 0.812 367 E HN 0.165 nan 8.360 nan 0.000 0.492 368 V N 3.193 123.041 119.914 -0.111 0.000 2.324 368 V HA -0.016 4.111 4.120 0.012 0.000 0.244 368 V C 0.487 176.174 176.094 -0.679 0.000 1.144 368 V CA 0.540 62.712 62.300 -0.215 0.000 1.158 368 V CB -0.258 31.489 31.823 -0.127 0.000 1.254 368 V HN -0.045 nan 8.190 nan 0.000 0.492 369 K N 5.044 124.860 120.400 -0.974 0.000 2.374 369 K HA 0.219 4.547 4.320 0.012 0.000 0.202 369 K C 0.583 175.931 176.600 -2.087 0.000 1.040 369 K CA 0.284 55.461 56.287 -1.850 0.000 1.085 369 K CB 0.466 31.798 32.500 -1.947 0.000 0.873 369 K HN 0.735 nan 8.250 nan 0.000 0.539 370 W N -0.908 119.887 121.300 -0.841 0.000 4.485 370 W HA 0.188 4.854 4.660 0.011 0.000 0.171 370 W C -0.253 175.286 176.519 -1.634 0.000 3.441 370 W CA -0.354 56.195 57.345 -1.326 0.000 1.218 370 W CB -0.536 28.609 29.460 -0.524 0.000 2.098 370 W HN -0.177 nan 8.180 nan 0.000 0.366 371 W N 2.437 123.577 121.300 -0.267 0.000 2.438 371 W HA 0.274 4.941 4.660 0.012 0.000 0.324 371 W C 0.101 176.360 176.519 -0.434 0.000 1.119 371 W CA -0.121 56.957 57.345 -0.445 0.000 1.221 371 W CB 0.567 29.698 29.460 -0.548 0.000 1.253 371 W HN -0.268 nan 8.180 nan 0.000 0.555 372 D N 2.326 122.608 120.400 -0.197 0.000 2.479 372 D HA 0.069 4.716 4.640 0.012 0.000 0.218 372 D C 0.144 176.444 176.300 -0.000 0.000 1.131 372 D CA -0.393 53.567 54.000 -0.066 0.000 0.916 372 D CB 0.213 41.001 40.800 -0.020 0.000 1.022 372 D HN 0.452 nan 8.370 nan 0.000 0.515 373 W N 2.354 123.750 121.300 0.159 0.000 2.425 373 W HA -0.045 4.623 4.660 0.012 0.000 0.277 373 W C 1.953 178.454 176.519 -0.030 0.000 1.231 373 W CA -0.259 57.165 57.345 0.132 0.000 1.248 373 W CB -0.036 29.487 29.460 0.106 0.000 1.117 373 W HN 0.331 nan 8.180 nan 0.000 0.568 374 N N -0.742 117.994 118.700 0.060 0.000 2.244 374 N HA -0.187 4.560 4.740 0.012 0.000 0.183 374 N C 1.274 176.814 175.510 0.050 0.000 1.016 374 N CA 1.298 54.297 53.050 -0.085 0.000 0.866 374 N CB -0.863 37.487 38.487 -0.228 0.000 0.980 374 N HN 0.336 nan 8.380 nan 0.000 0.430 375 W N 2.011 123.291 121.300 -0.033 0.000 2.418 375 W HA -0.134 4.533 4.660 0.012 0.000 0.292 375 W C 2.313 178.832 176.519 -0.001 0.000 1.213 375 W CA 2.173 59.513 57.345 -0.009 0.000 1.283 375 W CB -0.489 29.013 29.460 0.070 0.000 1.119 375 W HN 0.074 nan 8.180 nan 0.000 0.542 376 T N -1.216 113.466 114.554 0.214 0.000 2.788 376 T HA -0.252 4.106 4.350 0.012 0.000 0.268 376 T C 1.752 176.393 174.700 -0.099 0.000 1.044 376 T CA 1.809 63.938 62.100 0.048 0.000 1.139 376 T CB -0.721 68.312 68.868 0.274 0.000 0.867 376 T HN 0.272 nan 8.240 nan 0.000 0.454 377 I N 1.256 121.813 120.570 -0.022 0.000 2.286 377 I HA -0.132 4.046 4.170 0.012 0.000 0.245 377 I C 3.045 179.077 176.117 -0.141 0.000 1.104 377 I CA 1.265 62.536 61.300 -0.047 0.000 1.397 377 I CB -0.378 37.599 38.000 -0.039 0.000 1.072 377 I HN 0.256 nan 8.210 nan 0.000 0.417 378 Q N 0.135 119.818 119.800 -0.195 0.000 2.135 378 Q HA -0.241 4.107 4.340 0.012 0.000 0.204 378 Q C 2.271 178.082 176.000 -0.315 0.000 0.981 378 Q CA 1.281 56.945 55.803 -0.230 0.000 0.856 378 Q CB -0.078 28.514 28.738 -0.245 0.000 0.902 378 Q HN 0.478 nan 8.270 nan 0.000 0.425 379 Q N 0.195 119.702 119.800 -0.489 0.000 2.049 379 Q HA -0.065 4.282 4.340 0.012 0.000 0.198 379 Q C 1.150 176.977 176.000 -0.289 0.000 0.971 379 Q CA 1.418 56.922 55.803 -0.499 0.000 0.833 379 Q CB -0.029 28.219 28.738 -0.817 0.000 0.896 379 Q HN 0.469 nan 8.270 nan 0.000 0.434 380 N N -0.976 117.561 118.700 -0.272 0.000 2.294 380 N HA 0.265 5.013 4.740 0.012 0.000 0.186 380 N C -0.014 175.396 175.510 -0.165 0.000 1.107 380 N CA 0.543 53.457 53.050 -0.226 0.000 0.884 380 N CB 1.241 39.488 38.487 -0.400 0.000 1.030 380 N HN 0.241 nan 8.380 nan 0.000 0.482 381 G N 0.480 109.199 108.800 -0.134 0.000 2.712 381 G HA2 -0.194 3.774 3.960 0.012 0.000 0.686 381 G HA3 -0.194 3.774 3.960 0.012 0.000 0.686 381 G C 0.098 174.975 174.900 -0.037 0.000 1.181 381 G CA -0.581 44.472 45.100 -0.077 0.000 0.762 381 G HN 0.100 nan 8.290 nan 0.000 0.641 382 L N 1.610 122.840 121.223 0.012 0.000 1.994 382 L HA 0.031 4.378 4.340 0.012 0.000 0.208 382 L C 2.923 179.843 176.870 0.082 0.000 1.071 382 L CA 3.267 58.162 54.840 0.092 0.000 0.745 382 L CB -0.825 41.293 42.059 0.098 0.000 0.892 382 L HN 0.819 nan 8.230 nan 0.000 0.431 383 S N -1.187 114.528 115.700 0.026 0.000 2.365 383 S HA -0.238 4.239 4.470 0.012 0.000 0.225 383 S C 1.830 176.402 174.600 -0.046 0.000 1.039 383 S CA 1.898 60.097 58.200 -0.002 0.000 1.033 383 S CB -0.527 62.664 63.200 -0.015 0.000 0.887 383 S HN 0.626 nan 8.310 nan 0.000 0.447 384 T N 2.288 116.792 114.554 -0.083 0.000 2.684 384 T HA -0.067 4.290 4.350 0.012 0.000 0.267 384 T C 1.865 176.454 174.700 -0.185 0.000 1.036 384 T CA 1.249 63.258 62.100 -0.152 0.000 1.148 384 T CB -0.254 68.482 68.868 -0.221 0.000 0.863 384 T HN 0.224 nan 8.240 nan 0.000 0.436 385 M N 1.175 120.681 119.600 -0.156 0.000 2.132 385 M HA -0.027 4.461 4.480 0.012 0.000 0.263 385 M C 2.336 178.506 176.300 -0.217 0.000 1.065 385 M CA 1.365 56.599 55.300 -0.109 0.000 1.122 385 M CB -1.341 31.357 32.600 0.165 0.000 1.365 385 M HN 0.324 nan 8.290 nan 0.000 0.411 386 Q N 0.247 119.946 119.800 -0.168 0.000 2.045 386 Q HA -0.205 4.143 4.340 0.012 0.000 0.206 386 Q C 1.849 177.704 176.000 -0.241 0.000 0.991 386 Q CA 1.939 57.581 55.803 -0.268 0.000 0.851 386 Q CB -0.322 28.369 28.738 -0.078 0.000 0.911 386 Q HN 0.656 nan 8.270 nan 0.000 0.418 387 N N 0.355 118.968 118.700 -0.146 0.000 2.223 387 N HA -0.157 4.590 4.740 0.012 0.000 0.185 387 N C 1.657 177.098 175.510 -0.116 0.000 1.016 387 N CA 0.774 53.754 53.050 -0.117 0.000 0.863 387 N CB -0.128 38.307 38.487 -0.086 0.000 0.983 387 N HN 0.286 nan 8.380 nan 0.000 0.429 388 N N 1.547 120.183 118.700 -0.107 0.000 2.135 388 N HA -0.094 4.654 4.740 0.012 0.000 0.186 388 N C 1.701 177.145 175.510 -0.110 0.000 1.027 388 N CA 0.781 53.803 53.050 -0.045 0.000 0.849 388 N CB 0.004 38.560 38.487 0.115 0.000 1.002 388 N HN 0.193 nan 8.380 nan 0.000 0.425 389 L N 0.946 122.034 121.223 -0.225 0.000 2.141 389 L HA -0.068 4.280 4.340 0.012 0.000 0.209 389 L C 2.773 179.471 176.870 -0.287 0.000 1.094 389 L CA 1.019 55.658 54.840 -0.334 0.000 0.763 389 L CB -0.520 41.162 42.059 -0.628 0.000 0.908 389 L HN 0.211 nan 8.230 nan 0.000 0.437 390 A N 0.068 122.736 122.820 -0.254 0.000 1.940 390 A HA -0.182 4.145 4.320 0.012 0.000 0.219 390 A C 2.405 179.915 177.584 -0.123 0.000 1.176 390 A CA 1.354 53.280 52.037 -0.185 0.000 0.631 390 A CB -0.326 18.584 19.000 -0.150 0.000 0.814 390 A HN 0.280 nan 8.150 nan 0.000 0.446 391 R N -0.658 119.781 120.500 -0.101 0.000 2.075 391 R HA -0.000 4.347 4.340 0.012 0.000 0.226 391 R C 2.095 178.363 176.300 -0.053 0.000 1.114 391 R CA 1.298 57.364 56.100 -0.058 0.000 0.972 391 R CB -1.197 29.079 30.300 -0.040 0.000 0.869 391 R HN 0.420 nan 8.270 nan 0.000 0.437 392 V N 1.807 121.669 119.914 -0.088 0.000 2.392 392 V HA -0.171 3.956 4.120 0.012 0.000 0.249 392 V C 2.150 178.196 176.094 -0.080 0.000 1.059 392 V CA 1.513 63.759 62.300 -0.091 0.000 1.051 392 V CB -0.356 31.388 31.823 -0.131 0.000 0.658 392 V HN 0.215 nan 8.190 nan 0.000 0.455 393 L N -0.460 120.690 121.223 -0.121 0.000 2.607 393 L HA 0.200 4.548 4.340 0.012 0.000 0.228 393 L C 1.248 178.075 176.870 -0.072 0.000 1.123 393 L CA -0.151 54.616 54.840 -0.121 0.000 0.890 393 L CB -0.201 41.749 42.059 -0.181 0.000 1.103 393 L HN 0.219 nan 8.230 nan 0.000 0.468 394 R N 2.638 123.113 120.500 -0.041 0.000 2.502 394 R HA 0.082 4.429 4.340 0.012 0.000 0.292 394 R C -2.218 174.090 176.300 0.013 0.000 0.998 394 R CA -1.134 54.955 56.100 -0.018 0.000 1.056 394 R CB 0.309 30.608 30.300 -0.003 0.000 0.939 394 R HN -0.135 nan 8.270 nan 0.000 0.411 395 P HA -0.023 nan 4.420 nan 0.000 0.267 395 P C -1.118 176.214 177.300 0.053 0.000 1.209 395 P CA -0.066 63.047 63.100 0.022 0.000 0.763 395 P CB 0.859 32.562 31.700 0.006 0.000 0.816 396 V N 6.092 126.061 119.914 0.092 0.000 2.394 396 V HA 0.422 4.549 4.120 0.012 0.000 0.282 396 V C 0.538 176.696 176.094 0.108 0.000 1.031 396 V CA -0.391 61.979 62.300 0.116 0.000 0.881 396 V CB 0.981 32.917 31.823 0.188 0.000 0.982 396 V HN 0.482 nan 8.190 nan 0.000 0.451 397 R N 3.493 124.041 120.500 0.080 0.000 2.628 397 R HA 0.836 5.184 4.340 0.012 0.000 0.288 397 R C -0.789 175.547 176.300 0.060 0.000 0.980 397 R CA -0.653 55.491 56.100 0.073 0.000 0.891 397 R CB 2.285 32.610 30.300 0.042 0.000 1.188 397 R HN 0.710 nan 8.270 nan 0.000 0.450 398 A N 1.541 124.402 122.820 0.068 0.000 2.292 398 A HA 0.653 4.981 4.320 0.012 0.000 0.319 398 A C 0.256 177.849 177.584 0.015 0.000 1.206 398 A CA -0.639 51.416 52.037 0.030 0.000 0.835 398 A CB 1.254 20.267 19.000 0.021 0.000 1.164 398 A HN 0.799 nan 8.150 nan 0.000 0.505 399 G N 1.469 110.269 108.800 -0.000 0.000 2.378 399 G HA2 0.482 4.449 3.960 0.012 0.000 0.255 399 G HA3 0.482 4.449 3.960 0.012 0.000 0.255 399 G C -0.276 174.645 174.900 0.036 0.000 1.270 399 G CA -0.189 44.920 45.100 0.015 0.000 0.876 399 G HN 0.530 nan 8.290 nan 0.000 0.521 400 I N 2.984 123.602 120.570 0.080 0.000 2.390 400 I HA 0.299 4.476 4.170 0.012 0.000 0.283 400 I C 0.589 176.830 176.117 0.205 0.000 1.016 400 I CA -0.402 60.972 61.300 0.124 0.000 1.151 400 I CB 0.789 38.783 38.000 -0.009 0.000 1.293 400 I HN 0.584 nan 8.210 nan 0.000 0.458 401 T N 1.996 116.625 114.554 0.126 0.000 2.930 401 T HA 0.986 5.343 4.350 0.012 0.000 0.290 401 T C -0.003 174.539 174.700 -0.263 0.000 1.052 401 T CA -0.735 61.282 62.100 -0.138 0.000 1.017 401 T CB 2.954 71.814 68.868 -0.013 0.000 1.137 401 T HN 0.864 nan 8.240 nan 0.000 0.511 402 G N 0.275 108.708 108.800 -0.612 0.000 2.323 402 G HA2 0.456 4.423 3.960 0.012 0.000 0.291 402 G HA3 0.456 4.423 3.960 0.012 0.000 0.291 402 G C -2.333 172.580 174.900 0.022 0.000 1.278 402 G CA -0.797 44.199 45.100 -0.173 0.000 0.860 402 G HN 0.755 nan 8.290 nan 0.000 0.504 403 D N -0.301 120.307 120.400 0.347 0.000 2.350 403 D HA 0.630 5.277 4.640 0.012 0.000 0.245 403 D C -1.337 175.266 176.300 0.505 0.000 1.036 403 D CA -0.061 54.170 54.000 0.385 0.000 0.848 403 D CB 2.482 43.392 40.800 0.182 0.000 1.307 403 D HN 0.266 nan 8.370 nan 0.000 0.469 404 F N 1.149 121.239 119.950 0.233 0.000 2.495 404 F HA 0.499 5.033 4.527 0.013 0.000 0.327 404 F C -0.591 175.067 175.800 -0.237 0.000 1.103 404 F CA -0.481 57.479 58.000 -0.065 0.000 0.949 404 F CB 1.710 40.575 39.000 -0.225 0.000 1.142 404 F HN 0.117 nan 8.300 nan 0.000 0.457 405 S N 4.329 119.411 115.700 -1.031 0.000 2.575 405 S HA 0.895 5.373 4.470 0.012 0.000 0.278 405 S C -1.559 172.478 174.600 -0.939 0.000 1.139 405 S CA -0.158 57.579 58.200 -0.773 0.000 0.954 405 S CB 1.072 64.059 63.200 -0.355 0.000 1.054 405 S HN 1.245 nan 8.310 nan 0.000 0.483 406 A N 3.756 126.206 122.820 -0.616 0.000 2.520 406 A HA 0.792 5.120 4.320 0.012 0.000 0.298 406 A C -1.376 176.144 177.584 -0.107 0.000 1.051 406 A CA -0.745 51.095 52.037 -0.330 0.000 0.690 406 A CB 1.451 20.287 19.000 -0.274 0.000 1.281 406 A HN 0.757 nan 8.150 nan 0.000 0.402 407 E N 1.084 121.258 120.200 -0.043 0.000 2.185 407 E HA 0.563 4.921 4.350 0.012 0.000 0.261 407 E C -1.006 175.619 176.600 0.042 0.000 0.879 407 E CA -0.444 55.958 56.400 0.003 0.000 0.756 407 E CB 2.045 31.734 29.700 -0.019 0.000 1.152 407 E HN 0.411 nan 8.360 nan 0.000 0.416 408 S N 2.151 117.911 115.700 0.100 0.000 2.600 408 S HA 0.483 4.961 4.470 0.012 0.000 0.300 408 S C -1.126 173.596 174.600 0.204 0.000 1.087 408 S CA -0.596 57.697 58.200 0.155 0.000 0.965 408 S CB 1.478 64.801 63.200 0.206 0.000 1.089 408 S HN 0.374 nan 8.310 nan 0.000 0.496 409 Q N 1.297 121.200 119.800 0.172 0.000 2.347 409 Q HA 0.734 5.081 4.340 0.012 0.000 0.271 409 Q C -1.464 174.709 176.000 0.288 0.000 1.064 409 Q CA -0.504 55.330 55.803 0.051 0.000 0.800 409 Q CB 1.709 30.188 28.738 -0.433 0.000 1.304 409 Q HN 0.579 nan 8.270 nan 0.000 0.438 410 F N -0.525 119.591 119.950 0.277 0.000 2.713 410 F HA 0.945 5.480 4.527 0.013 0.000 0.311 410 F C -1.379 174.676 175.800 0.426 0.000 1.141 410 F CA -1.576 56.610 58.000 0.310 0.000 0.939 410 F CB 0.636 39.747 39.000 0.184 0.000 1.325 410 F HN 0.488 nan 8.300 nan 0.000 0.453 411 A N 0.727 123.810 122.820 0.438 0.000 2.320 411 A HA 0.873 5.201 4.320 0.012 0.000 0.334 411 A C 0.154 177.952 177.584 0.358 0.000 1.147 411 A CA -0.266 51.923 52.037 0.253 0.000 0.820 411 A CB 0.689 19.772 19.000 0.140 0.000 1.218 411 A HN 1.498 nan 8.150 nan 0.000 0.482 412 G N 0.016 109.008 108.800 0.320 0.000 2.525 412 G HA2 0.416 4.383 3.960 0.012 0.000 0.287 412 G HA3 0.416 4.383 3.960 0.012 0.000 0.287 412 G C -0.092 174.912 174.900 0.174 0.000 1.350 412 G CA -0.840 44.452 45.100 0.319 0.000 1.039 412 G HN 0.877 nan 8.290 nan 0.000 0.513 413 N N -1.163 117.617 118.700 0.132 0.000 2.453 413 N HA 0.164 4.912 4.740 0.012 0.000 0.253 413 N C -0.095 175.447 175.510 0.054 0.000 1.252 413 N CA -0.227 52.873 53.050 0.083 0.000 0.917 413 N CB 1.201 39.727 38.487 0.065 0.000 1.117 413 N HN 0.242 nan 8.380 nan 0.000 0.442 414 I N 1.630 122.222 120.570 0.037 0.000 2.505 414 I HA -0.014 4.163 4.170 0.012 0.000 0.287 414 I C 0.306 176.430 176.117 0.011 0.000 1.104 414 I CA 0.539 61.847 61.300 0.013 0.000 1.387 414 I CB 0.137 38.145 38.000 0.013 0.000 1.404 414 I HN 0.404 nan 8.210 nan 0.000 0.528 415 E N 6.280 126.477 120.200 -0.005 0.000 2.202 415 E HA 0.593 4.951 4.350 0.012 0.000 0.272 415 E C -0.992 175.594 176.600 -0.023 0.000 0.951 415 E CA -0.839 55.557 56.400 -0.007 0.000 0.813 415 E CB 2.548 32.245 29.700 -0.005 0.000 1.151 415 E HN 0.378 nan 8.360 nan 0.000 0.398 416 I N 1.503 122.067 120.570 -0.011 0.000 2.474 416 I HA 0.349 4.526 4.170 0.012 0.000 0.294 416 I C 0.548 176.660 176.117 -0.009 0.000 1.005 416 I CA -0.130 61.164 61.300 -0.011 0.000 1.113 416 I CB 1.939 39.945 38.000 0.011 0.000 1.289 416 I HN 0.547 nan 8.210 nan 0.000 0.436 417 G N 3.400 112.189 108.800 -0.018 0.000 2.568 417 G HA2 0.726 4.693 3.960 0.012 0.000 0.293 417 G HA3 0.726 4.693 3.960 0.012 0.000 0.293 417 G C -0.738 174.180 174.900 0.030 0.000 1.347 417 G CA -0.603 44.493 45.100 -0.006 0.000 1.039 417 G HN 0.777 nan 8.290 nan 0.000 0.523 418 A N 0.004 122.848 122.820 0.040 0.000 2.340 418 A HA 0.672 4.999 4.320 0.012 0.000 0.268 418 A C -2.237 175.400 177.584 0.088 0.000 1.100 418 A CA -0.991 51.079 52.037 0.054 0.000 0.803 418 A CB 0.253 19.280 19.000 0.045 0.000 1.043 418 A HN 0.423 nan 8.150 nan 0.000 0.488 419 P HA 0.428 nan 4.420 nan 0.000 0.279 419 P C -0.955 176.395 177.300 0.084 0.000 1.239 419 P CA -0.168 62.988 63.100 0.094 0.000 0.789 419 P CB 1.075 32.812 31.700 0.061 0.000 0.933 420 V N 4.298 124.265 119.914 0.089 0.000 2.769 420 V HA 0.443 4.570 4.120 0.012 0.000 0.312 420 V C -2.326 173.754 176.094 -0.024 0.000 1.061 420 V CA -2.453 59.870 62.300 0.038 0.000 0.931 420 V CB 1.737 33.597 31.823 0.062 0.000 1.010 420 V HN 0.439 nan 8.190 nan 0.000 0.433 421 P HA 0.194 nan 4.420 nan 0.000 0.269 421 P C -0.396 176.847 177.300 -0.095 0.000 1.209 421 P CA -0.146 62.923 63.100 -0.051 0.000 0.776 421 P CB 0.526 32.203 31.700 -0.038 0.000 0.876 441 L N 0.736 121.360 121.223 -0.998 0.000 2.416 441 L HA 0.690 5.038 4.340 0.012 0.000 0.272 441 L C 0.800 177.464 176.870 -0.342 0.000 1.161 441 L CA -0.158 54.354 54.840 -0.547 0.000 0.845 441 L CB 0.678 42.447 42.059 -0.484 0.000 1.119 441 L HN 0.734 nan 8.230 nan 0.000 0.464 442 R N 5.155 125.557 120.500 -0.164 0.000 2.740 442 R HA 0.706 5.054 4.340 0.012 0.000 0.282 442 R C -1.859 174.426 176.300 -0.024 0.000 0.969 442 R CA -0.826 55.223 56.100 -0.085 0.000 0.918 442 R CB 1.138 31.399 30.300 -0.065 0.000 1.175 442 R HN 0.704 nan 8.270 nan 0.000 0.464 443 L N 2.445 123.668 121.223 0.000 0.000 2.334 443 L HA 0.460 4.807 4.340 0.012 0.000 0.276 443 L C -0.356 176.545 176.870 0.052 0.000 1.014 443 L CA -0.710 54.151 54.840 0.036 0.000 0.815 443 L CB 2.200 44.276 42.059 0.029 0.000 1.268 443 L HN 0.757 nan 8.230 nan 0.000 0.428 444 E N 4.662 124.920 120.200 0.097 0.000 3.108 444 E HA 0.399 4.757 4.350 0.012 0.000 0.228 444 E C -1.177 175.491 176.600 0.113 0.000 1.176 444 E CA -0.051 56.417 56.400 0.114 0.000 0.881 444 E CB 1.274 31.071 29.700 0.162 0.000 1.354 444 E HN 0.409 nan 8.360 nan 0.000 0.400 445 I N 3.311 123.911 120.570 0.052 0.000 2.521 445 I HA 0.237 4.415 4.170 0.012 0.000 0.277 445 I C -2.177 173.941 176.117 0.001 0.000 1.054 445 I CA -2.106 59.201 61.300 0.011 0.000 1.117 445 I CB 1.343 39.334 38.000 -0.015 0.000 1.217 445 I HN 0.115 nan 8.210 nan 0.000 0.469 446 P HA 0.216 nan 4.420 nan 0.000 0.267 446 P C -1.041 176.245 177.300 -0.022 0.000 1.209 446 P CA 0.124 63.221 63.100 -0.004 0.000 0.763 446 P CB 0.960 32.661 31.700 0.000 0.000 0.816 447 L N 2.904 124.117 121.223 -0.017 0.000 2.381 447 L HA 0.359 4.707 4.340 0.012 0.000 0.274 447 L C 0.189 177.051 176.870 -0.014 0.000 0.988 447 L CA -0.582 54.244 54.840 -0.024 0.000 0.824 447 L CB 2.290 44.338 42.059 -0.018 0.000 1.263 447 L HN 0.328 nan 8.230 nan 0.000 0.410 448 D N 2.565 122.954 120.400 -0.017 0.000 2.443 448 D HA 0.306 4.954 4.640 0.012 0.000 0.221 448 D C 0.862 177.163 176.300 0.002 0.000 1.097 448 D CA -0.061 53.935 54.000 -0.007 0.000 0.865 448 D CB 2.044 42.838 40.800 -0.010 0.000 1.034 448 D HN 0.661 nan 8.370 nan 0.000 0.511 449 A N 4.661 127.487 122.820 0.009 0.000 1.896 449 A HA -0.297 4.031 4.320 0.012 0.000 0.220 449 A C 1.992 179.591 177.584 0.024 0.000 1.206 449 A CA 1.568 53.616 52.037 0.019 0.000 0.647 449 A CB -0.303 18.707 19.000 0.017 0.000 0.828 449 A HN 0.639 nan 8.150 nan 0.000 0.455 450 Q N -0.682 119.128 119.800 0.016 0.000 2.020 450 Q HA -0.206 4.142 4.340 0.012 0.000 0.202 450 Q C 2.035 178.047 176.000 0.020 0.000 0.982 450 Q CA 1.621 57.433 55.803 0.016 0.000 0.838 450 Q CB -0.743 28.000 28.738 0.009 0.000 0.899 450 Q HN 0.888 nan 8.270 nan 0.000 0.423 451 E N 0.891 121.099 120.200 0.014 0.000 2.049 451 E HA -0.178 4.179 4.350 0.012 0.000 0.198 451 E C 2.247 178.867 176.600 0.033 0.000 1.007 451 E CA 0.918 57.326 56.400 0.013 0.000 0.809 451 E CB -0.066 29.632 29.700 -0.003 0.000 0.749 451 E HN 0.287 nan 8.360 nan 0.000 0.450 452 L N 0.271 121.517 121.223 0.037 0.000 2.042 452 L HA -0.189 4.158 4.340 0.012 0.000 0.210 452 L C 2.821 179.779 176.870 0.147 0.000 1.076 452 L CA 1.165 56.058 54.840 0.088 0.000 0.749 452 L CB -0.462 41.637 42.059 0.066 0.000 0.893 452 L HN 0.155 nan 8.230 nan 0.000 0.432 453 S N -0.100 115.652 115.700 0.087 0.000 2.383 453 S HA -0.146 4.331 4.470 0.012 0.000 0.229 453 S C 1.971 176.600 174.600 0.048 0.000 1.030 453 S CA 1.338 59.577 58.200 0.064 0.000 1.002 453 S CB -0.390 62.831 63.200 0.035 0.000 0.829 453 S HN 0.574 nan 8.310 nan 0.000 0.467 454 G N 0.739 109.566 108.800 0.046 0.000 2.448 454 G HA2 -0.056 3.912 3.960 0.012 0.000 0.219 454 G HA3 -0.056 3.912 3.960 0.012 0.000 0.219 454 G C 1.223 176.150 174.900 0.045 0.000 1.127 454 G CA 0.480 45.600 45.100 0.032 0.000 0.766 454 G HN 0.531 nan 8.290 nan 0.000 0.552 455 L N -0.121 121.163 121.223 0.102 0.000 2.558 455 L HA 0.276 4.623 4.340 0.012 0.000 0.225 455 L C 1.844 178.764 176.870 0.084 0.000 1.128 455 L CA 0.486 55.422 54.840 0.160 0.000 0.868 455 L CB 0.182 42.403 42.059 0.269 0.000 1.006 455 L HN 0.364 nan 8.230 nan 0.000 0.454 456 G N -0.089 108.700 108.800 -0.019 0.000 2.131 456 G HA2 -0.259 3.709 3.960 0.012 0.000 0.201 456 G HA3 -0.259 3.709 3.960 0.012 0.000 0.201 456 G C -0.226 174.386 174.900 -0.481 0.000 1.000 456 G CA -0.622 44.335 45.100 -0.238 0.000 0.680 456 G HN 0.155 nan 8.290 nan 0.000 0.514 457 F N 1.158 121.104 119.950 -0.006 0.000 2.445 457 F HA 0.514 5.048 4.527 0.012 0.000 0.348 457 F C 0.340 176.140 175.800 -0.001 0.000 1.125 457 F CA -0.977 57.022 58.000 -0.002 0.000 0.983 457 F CB 1.520 40.512 39.000 -0.015 0.000 1.198 457 F HN 0.105 nan 8.300 nan 0.000 0.436 458 N N 1.293 120.065 118.700 0.120 0.000 2.404 458 N HA 0.380 5.128 4.740 0.012 0.000 0.297 458 N C -0.871 174.686 175.510 0.079 0.000 1.163 458 N CA -1.321 51.774 53.050 0.076 0.000 0.864 458 N CB 0.701 39.206 38.487 0.031 0.000 1.247 458 N HN 0.509 nan 8.380 nan 0.000 0.510 459 N N -1.211 117.523 118.700 0.056 0.000 2.702 459 N HA -0.177 4.570 4.740 0.012 0.000 0.255 459 N C -1.220 174.323 175.510 0.055 0.000 0.983 459 N CA 0.127 53.205 53.050 0.047 0.000 0.768 459 N CB -1.032 37.478 38.487 0.038 0.000 0.918 459 N HN 0.153 nan 8.380 nan 0.000 0.540 460 V N 0.207 120.158 119.914 0.061 0.000 2.530 460 V HA 0.515 4.642 4.120 0.012 0.000 0.282 460 V C 0.736 176.850 176.094 0.032 0.000 1.048 460 V CA -0.068 62.265 62.300 0.055 0.000 0.997 460 V CB 1.374 33.229 31.823 0.052 0.000 0.987 460 V HN 0.470 nan 8.190 nan 0.000 0.477 461 S N 5.029 120.747 115.700 0.029 0.000 2.556 461 S HA 0.799 5.277 4.470 0.012 0.000 0.271 461 S C -1.299 173.313 174.600 0.020 0.000 1.135 461 S CA -0.886 57.327 58.200 0.023 0.000 0.858 461 S CB 1.717 64.933 63.200 0.027 0.000 1.114 461 S HN 0.467 nan 8.310 nan 0.000 0.468 462 L N 2.610 123.843 121.223 0.016 0.000 2.376 462 L HA 0.708 5.055 4.340 0.012 0.000 0.275 462 L C -0.389 176.496 176.870 0.025 0.000 0.987 462 L CA -0.293 54.557 54.840 0.017 0.000 0.828 462 L CB 2.109 44.171 42.059 0.005 0.000 1.249 462 L HN 1.037 nan 8.230 nan 0.000 0.409 463 S N 2.353 118.073 115.700 0.034 0.000 2.599 463 S HA 0.846 5.323 4.470 0.012 0.000 0.294 463 S C -0.759 173.877 174.600 0.060 0.000 1.094 463 S CA -0.819 57.407 58.200 0.043 0.000 0.931 463 S CB 2.239 65.466 63.200 0.044 0.000 1.093 463 S HN 0.181 nan 8.310 nan 0.000 0.488 464 V N 1.394 121.353 119.914 0.075 0.000 2.459 464 V HA 0.873 5.000 4.120 0.012 0.000 0.295 464 V C 0.017 176.221 176.094 0.183 0.000 1.029 464 V CA -0.467 61.910 62.300 0.128 0.000 0.874 464 V CB 0.847 32.725 31.823 0.092 0.000 0.985 464 V HN 1.206 nan 8.190 nan 0.000 0.438 465 T N 2.358 117.042 114.554 0.218 0.000 2.923 465 T HA 0.635 4.993 4.350 0.012 0.000 0.311 465 T C -3.269 171.453 174.700 0.036 0.000 1.183 465 T CA -2.195 59.997 62.100 0.152 0.000 1.020 465 T CB 2.310 71.218 68.868 0.068 0.000 1.165 465 T HN 0.397 nan 8.240 nan 0.000 0.482 466 P HA 0.322 nan 4.420 nan 0.000 0.271 466 P C 0.845 178.012 177.300 -0.222 0.000 1.216 466 P CA -0.331 62.490 63.100 -0.466 0.000 0.776 466 P CB 0.345 31.806 31.700 -0.398 0.000 0.881 467 A N 2.838 125.527 122.820 -0.219 0.000 2.139 467 A HA -0.001 4.326 4.320 0.012 0.000 0.221 467 A C 1.212 178.746 177.584 -0.082 0.000 1.159 467 A CA 1.691 53.665 52.037 -0.105 0.000 0.662 467 A CB -1.027 17.923 19.000 -0.084 0.000 0.796 467 A HN 0.641 nan 8.150 nan 0.000 0.463 468 A N 0.000 122.757 122.820 -0.104 0.000 2.254 468 A HA 0.000 4.327 4.320 0.012 0.000 0.244 468 A CA 0.000 51.996 52.037 -0.068 0.000 0.836 468 A CB 0.000 18.957 19.000 -0.071 0.000 0.831 468 A HN 0.000 nan 8.150 nan 0.000 0.486